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[ CAS No. 67515-59-7 ] {[proInfo.proName]}

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Chemical Structure| 67515-59-7
Chemical Structure| 67515-59-7
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Product Details of [ 67515-59-7 ]

CAS No. :67515-59-7 MDL No. :MFCD00061284
Formula : C8H3F4N Boiling Point : -
Linear Structure Formula :- InChI Key :CQZQCORFYSSCFY-UHFFFAOYSA-N
M.W : 189.11 Pubchem ID :144255
Synonyms :

Calculated chemistry of [ 67515-59-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.12
TPSA : 23.79 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 2.63
Log Po/w (WLOGP) : 4.29
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.99

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.215 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (Ali) : -2.78
Solubility : 0.314 mg/ml ; 0.00166 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.65
Solubility : 0.0422 mg/ml ; 0.000223 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 67515-59-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 67515-59-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 67515-59-7 ]

[ 67515-59-7 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 111-49-9 ]
  • [ 67515-59-7 ]
  • C14H15F3N2 [ No CAS ]
  • 2
  • [ 67515-59-7 ]
  • [ 6760-99-2 ]
  • [ 735331-03-0 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; EXAMPLE 347A 4-(8-azabicyclo[3.2.1]oct-8-yl)-3-(trifluoromethyl)benzonitrile <strong>[67515-59-7]4-Fluoro-3-(trifluoromethyl)benzonitrile</strong> (1.35 g, 7.14 mmol), 8-aza-bicyclo[3.2.1]octane hydrochloride (1.26 g, 8.57 mmol), and N,N-diisopropylethylamine (1.79 g, 13.8 mmol) were combined in DMSO (15 mL) and heated at 120 C. for 24 hours. The mixture was allowed to cool to ambient temperature and partitioned between diethyl ether and saturated NaHCO3 solution. The separated aqueous phase was extracted with diethyl ether and the combined organic layers were washed with water, brine, dried (Na2SO4), filtered, and the filtrate was concentrated under reduced pressure to provide the title compound which was used in the next step without further purification.
With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; Example 347A 4-(8-azabicyclo[3.2.1]oct-8-yl)-3-(trifluoromethyl)benzonitrile <strong>[67515-59-7]4-Fluoro-3-(trifluoromethyl)benzonitrile</strong> (1.35 g, 7.14 mmol), 8-aza-bicyclo[3.2.1]octane hydrochloride (1.26 g, 8.57 mmol), and N,N-diisopropylethylamine (1.79 g, 13.8 mmol) were combined in DMSO (15 mL) and heated at 120 C. for 24 hours. The mixture was allowed to cool to ambient temperature and partitioned between diethyl ether and saturated NaHCO3 solution. The separated aqueous phase was extracted with diethyl ether and the combined organic layers were washed with water, brine, dried (Na2SO4), filtered, and the filtrate was concentrated under reduced pressure to provide the title compound which was used in the next step without further purification.
  • 3
  • [ 67515-59-7 ]
  • 4-fluoro-3-(trifluoromethyl)benzimidamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% A solution of 4-Fluoro-3-trifluoromethyl-benzonitrile (10 g, 52.9 mmol) sodium methoxide (10.6 mL of a 0.5 M solution in methanol, 5.3 mmol; 0.1 eq) in methanol (40 mL) was allowed to stir 12-36 h at room temperature. Acetic acid (0.32 g, 5.3 mmol) was added followed by NH4Cl (2.8 g, 52.9 mmol). The reaction was stirred at 50 C. for 24 h. The reaction was cooled, the unreacted ammonium chloride removed by filtration and the resultant white solid was used without purification 9 g (82%).
63% Product distribution / selectivity; Utilizing the procedure of Thurkauf et al. (J. Med. Chem. 1995, 38, 2251) <strong>[67515-59-7]4-fluoro-3-trifluoromethyl-benzonitrile</strong> (1.89 g, 10 mmol) was converted into 1.30 g (63%) of the title compound as brown oil.
  • 5
  • [ 67515-59-7 ]
  • C27H28F3N5O2 [ No CAS ]
  • 6
  • [ 67515-59-7 ]
  • 1-(4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)benzyl)-3-(3-aminoisoquinolin-5-yl)urea [ No CAS ]
  • 7
  • [ 67515-59-7 ]
  • C24H26F3N5O3 [ No CAS ]
  • 8
  • [ 67515-59-7 ]
  • N-[4-azepan-1-yl-3-(trifluoromethyl)benzyl]-N'-1H-indazol-4-ylurea [ No CAS ]
  • 10
  • [ 67515-59-7 ]
  • 1-(4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)benzyl)-3-(1H-indazol-4-yl)urea [ No CAS ]
  • 11
  • [ 67515-59-7 ]
  • [ 735330-63-9 ]
  • 12
  • [ 67515-59-7 ]
  • C24H25F3N4O [ No CAS ]
  • 13
  • [ 67515-59-7 ]
  • [ 635702-33-9 ]
YieldReaction ConditionsOperation in experiment
A solution of 550 mg (2.2 mmol) of [3-TRIFLUOROMETHYL-4- (2- (S)-] methylpropyloxy) benzonitrile (from Step A) in 5 mL of [ETOH] was treated with 1.5 mL of 5.0 N [NAOH] and was heated to [80 C] for 3 h. The reaction was then concentrated, treated with 2 N [HCL,] extracted with 30mL of EtOAc, dried over [MGS04] and concentrated which afforded 600 mg of the title compound [: TH] NMR (500 Mhz) [5] 0.99 (t, J=7.3, 3H), 1.43 (d, J=5.9, 3H), 1.73- 1.83 (m, 2H), 4.54 (septet, 1H), 7.02 (d, J=8.9, 1H), 8.21 (d, J=8.9, 1H), 8.32 (s, [1H).]
  • 14
  • [ 4221-99-2 ]
  • [ 67515-59-7 ]
  • [ 635702-32-8 ]
YieldReaction ConditionsOperation in experiment
CARBOXYLIC ACID 8; 3-Trifluoromethyl-4- (2- (S)-butoxy) benzoic acid; Step A:; 3-Trifluoromethyl-4- (2- (S)-butoxy) benzonitrile; A solution of 1.1 g (5.9 mmol) of <strong>[67515-59-7]4-fluoro-3-trifluoromethylbenzonitrile</strong> and 485 mg (6.5 mmol) of (S)- (+)-2-butanol in 10 mL of THF at-10C was treated with 235 mg (5.9 mmol) of sodium hydride. The resulting mixture was stirred cold for 2 h, then quenched with 10 mL of H20. The quenched solution was extracted with 30 mL of Et20, dried over MgS04 and concentrated. Chromatography on a Biotage 40M cartridge using 4: 1 v/v hexanes/Ethyl acetate as the eluant afforded 550 mg of the title compound : 1H NMR (500 MHz) 8 0.99 (t, J= 7.6, 3H), 1.35 (d, J= 6.2, 3H), 1.58-1. 83 (m, 2H), 4.51 (septet, 1H), 7.04 (d, J= 8.7, 1H), 7.75 (d, J= 8.7, 1H), 7.85 (s, 1H).
With sodium hydride; In tetrahydrofuran; at -10℃; for 2h; A solution of 1.1 g (5.9 mmol) of <strong>[67515-59-7]4-fluoro-3-trifluoromethylbenzonitrile</strong> and 485 mg (6.5 mmol) of (S)-(+)-2-butanol in 10 mL of THF at -lOoC was treated with 235 mg (5.9 mmol) of sodium hydride. The resulting mixture was stirred at cold for 2 h, then quenched with 10 mL of H2O. The quenched solution was extracted with 30 mL of Et2theta, dried over MgS O4 and concentrated. Chromatography on a Biotage 4OM cartridge using 4:1 v/v Ixexanes/Ethyl acetate as the eluant afforded 550 mg of the title compound: lH NMR delta 0.99 (t, J = 7.6, 3H), 1.35 (d, J = 6.2, 3H), 1.58 - 1.83 (m, 2H), 4.51 (septet, IH), 7.04 (d, J = 8.7, IH), 7.75 (d, J = 8.7, IH), 7.85 (s, IH).
With sodium hydride; In tetrahydrofuran; at -10℃; for 2h; A solution of 1.1 g (5.9 mmol) [OF 4-FLUORO-3-TRIFLUOROMETHYLBENZONITRILE] and 485 mg (6.5 mmol) of [(S)- (+)-2-BUTANOL] in 10 [ML] [OF THF AT-10 C] was treated with 235 mg (5.9 mmol) of sodium hydride. The resulting mixture was stirred cold for 2 h, then quenched with 10 [ML] of [H2O.] The quenched solution was extracted with 30 mL of [ET20,] dried over [MGS04] and concentrated. Chromatography on a Biotage 40M cartridge using 4: 1 v/v hexanes/EtOAc as the eluant afforded 550 mg of the title compound [: IH] NMR (500 Mhz) 8 0.99 (t, J=7.6, 3H), 1.35 (d, J=6.2, 3H), 1.58-1. 83 (m, 2H), 4.51 (septet, 1H), 7.04 (d, J=8.7, 1H), 7.75 (d, J=8.7, 1H), 7.85 (s, 1H).
With sodium hydride; In tetrahydrofuran; at -10℃; for 2h; A solution of 1.1 g (5.9 mmol) of 4-fluoro-3- trifluoromethylbenzonitrile and 485 mg (6.5 mmol) of [(S)- (+)-2-BUTANOL] in 10 mL of THE at-10 C was treated with 235 mg (5.9 mmol) of sodium hydride. The resulting mixture was stirred cold for 2 h, then quenched with 10 mL of [H2O.] The quenched solution was extracted with 30 mL [OF ET20,] dried over [MGS04] and concentrated. Chromatography on a Biotage 40M cartridge using 4: 1 v/v hexanes/EtOAc as the eluant afforded 550 mg of the title compound [: 1H] NMR (500 Mhz) [5] 0.99 (t, J=7.6, 3H), 1.35 (d, J=6.2, 3H), 1.58-1. 83 (m, 2H), 4.51 (septet, 1H), 7.04 (d, J=8.7, 1H), 7.75 (d, J=8.7, 1H), 7.85 (s, 1H).
With sodium hydride; In tetrahydrofuran; at -10℃; for 2h; A solution of 1.1 g (5.9 mmol) of <strong>[67515-59-7]4-fluoro-3-trifluoromethylbenzonitrile</strong> and 485 mg (6.5 mmol) of (S)- (+)-2-BUTANOL in 10 mL of THF AT-10C was treated with 235 mg (5.9 mmol) of sodium hydride. The resulting mixture was stirred cold for 2 h, then quenched with 10 mL of H2O. The quenched solution was extracted with 30 mL of Et20, dried over MGS04 and concentrated. Chromatography on a Biotage 40M cartridge using 4: 1 v/v hexanes/Ethyl acetate as the eluant afforded 550 mg of the title compound : 1H NMR (500 MHz) 5 0.99 (t, J= 7.6, 3H), 1.35 (d, J= 6.2, 3H), 1.58-1. 83 (m, 2H), 4. 51 (septet, 1H), 7.04 (d, J= 8.7, 1H), 7.75 (d, J= 8.7, 1H), 7.85 (s, 1H).

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