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[ CAS No. 131395-17-0 ] {[proInfo.proName]}

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Chemical Structure| 131395-17-0
Chemical Structure| 131395-17-0
Structure of 131395-17-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 131395-17-0 ]

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Product Details of [ 131395-17-0 ]

CAS No. :131395-17-0 MDL No. :MFCD04972985
Formula : C8H8F3N Boiling Point : No data available
Linear Structure Formula :- InChI Key :DALKOEVEKVKJQX-UHFFFAOYSA-N
M.W : 175.15 Pubchem ID :14836858
Synonyms :

Calculated chemistry of [ 131395-17-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.81
TPSA : 26.02 ?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) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 3.64
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 2.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.76
Solubility : 0.301 mg/ml ; 0.00172 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.324 mg/ml ; 0.00185 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0827 mg/ml ; 0.000472 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 131395-17-0 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H302-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 131395-17-0 ]

* 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 [ 131395-17-0 ]

[ 131395-17-0 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 3764-36-1 ]
  • [ 131395-17-0 ]
  • 2
  • [ 333-20-0 ]
  • [ 131395-17-0 ]
  • 6-(2,2,2-trifluoro-ethyl)-benzothiazol-2-ylamine [ No CAS ]
  • 3
  • [ 3764-36-1 ]
  • [ 7440-44-0 ]
  • [ 7440-05-3 ]
  • 4-(2,2,2-Trifluoroethy)aniline [ No CAS ]
  • [ 131395-17-0 ]
YieldReaction ConditionsOperation in experiment
With hydrazine hydrate; In ethanol; cyclohexane; water; ethyl acetate; 4-(2,2,2-Trifluoroethyl)aniline may be prepared in the following manner: palladinized charcoal (0.17 g) containing 10% of palladium is added to a solution of 4-(2,2,2-trifluoroethyl)nitrobenzene (3.8 g) in ethanol (20 cc), and a solution of hydrazine hydrate (1.8 cc) in ethanol (10 cc) is introduced dropwise and with stirring in the course of 20 minutes; the mixture is then heated to reflux for 15 minutes and the temperature is allowed to return to about 20 C. The catalyst is filtered off, the filtrate is concentrated two-fold under reduced pressure (20 mm Hg; 2.7 kPa), water (30 cc) is added and the mixture is extracted with ethyl acetate (200 cc in total). The organic solution is dried over magnesium sulphate, filtered and evaporated under reduced pressure (20 mm Hg; 2.7 kPa), and the evaporation residue (2.7 g) is purified by chromatography on a column of silica with a mixture of cyclohexane and ethyl acetate (70:30 by volume) as eluant. 4-(2,2,2-Trifluoroethy)aniline (2.3 g) is obtained in the form of a yellow oil, which is used directly in the cyclization stage. 4-(2,2,2-Trifluoroethyl)nitrobenzene may be prepared according to the methods described by S. A. FUQUA et al., J. Org. Chem., 30, 1027 (1965), L. M. YAGUPOLSKII et al., Synthesis, (11), 932 (1980), I. KUMADAKI et al., J. Org. Chem., 53, 3637 (1988).
  • 4
  • [ 24415-66-5 ]
  • [ 131395-17-0 ]
  • [ 1281860-82-9 ]
  • 5
  • C11H7ClN2O [ No CAS ]
  • [ 131395-17-0 ]
  • 3-(pyrimidin-5-yl)-N-(4-(2,2,2-trifluoroethyl)phenyl)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; at 20.0℃; A mixture of 3-pyrimidin-5-yl-benzoic acid (100 mg, 0.50 mmol) SOCl2 (73 mu, 1.0 mmol) was heated under reflux for 4 h. The solvent was evaporated off under reduced pressure and the residue was dissolved in DCM (5 mL) and slowly added to a mixture of 4-(2,2,2- trifluoroethyl)aniline (105 mg, 0.60 mmol) and TEA (140 mu,, 1.0 mmol) in DCM (5 mL). The mixture was stirred at RT overnight. The solvent was evaporated off under reduced pressure and the residue was suspended in water (20 mL) filtered and dried under vacuum to afford the title compound. LC-MS (Condition 4) tR = 1.05 min, m/z = 375.8 [M+H]+; XH-NMR (400 MHz, CDC13) delta ppm 3.40 (q, J=10.76 Hz, 2 H) 7.35 (d, J=8.56 Hz, 2 H) 7.65 - 7.71 (m, 3 H) 7.80 (d, J=7.82 Hz, 1 H) 7.87 - 7.98 (m, 2 H) 8.15 (s, 1 H) 9.03 (s, 2 H) 9.28 (s, 1 H).
  • 6
  • [ 32315-10-9 ]
  • [ 131395-17-0 ]
  • 1-isocyanato-4-(2,2,2-trifluoroethyl)benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In toluene; at 70.0℃; for 1.83333h; To a toluene (11.4 mL) solution of <strong>[131395-17-0]4-(2,2,2-trifluoroethyl)aniline</strong> () (400 mg, 2.28 mmol) and triethylamine (764 muL, 5.48 mmol), triphosgene (352 mg, 1.19 mmol) was added, followed by stirring at room temperature for 20 minutes, and then at 70C for 1.5 hours. The resultant was cooled to room temperature, and insoluble matter was filtered with toluene. The thus obtained filtrate was concentrated under reduced pressure to obtain 1-isocyanato-4-(2,2,2-trifluoroethyl)benzene as a crude product in the form of a light brown oil.
  • 7
  • 3-(4-azidophenyl)-3-(trifluoromethyl)diaziridine [ No CAS ]
  • [ 131395-17-0 ]
  • 8
  • [ 131395-17-0 ]
  • N-[4-(2,2,2-trifluoroethyl)phenyl]carbamoyl}-D-isovaline [ No CAS ]
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