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[ CAS No. 141483-15-0 ] {[proInfo.proName]}

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Chemical Structure| 141483-15-0
Chemical Structure| 141483-15-0
Structure of 141483-15-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 141483-15-0 ]

CAS No. :141483-15-0 MDL No. :MFCD00061286
Formula : C7H4F4O Boiling Point : -
Linear Structure Formula :- InChI Key :MCOSBFKOUQAIJS-UHFFFAOYSA-N
M.W : 180.10 Pubchem ID :518888
Synonyms :

Calculated chemistry of [ 141483-15-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.42
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
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) : 1.68
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 4.12
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 2.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.87
Solubility : 0.245 mg/ml ; 0.00136 mol/l
Class : Soluble
Log S (Ali) : -2.62
Solubility : 0.43 mg/ml ; 0.00239 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.99
Solubility : 0.186 mg/ml ; 0.00103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 141483-15-0 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P280-P305+P351+P338 UN#:1993
Hazard Statements:H225-H302+H312+H332-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 141483-15-0 ]

* 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 [ 141483-15-0 ]

[ 141483-15-0 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 141483-15-0 ]
  • 2-Fluoro-5-trifluoromethylphenol sulphate [ No CAS ]
  • 2
  • [ 106-95-6 ]
  • [ 141483-15-0 ]
  • [ 289891-94-7 ]
YieldReaction ConditionsOperation in experiment
87% With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 2h;Inert atmosphere; Allyl bromide (12.0 mL, 139 mmol) was added to a stirring mixture of 2-fluoro-5- (trifluoromethyl)phenol (1 ) (7.0 mL, 56 mmol) and K2C03 (23 g, 170 mmol) in DMF (60 mL). The mixture was stirred at 80C under N2 for 2 h, and then cooled to RT. The mixture was diluted with brine (100 mL) and the product was extracted with EtOAc (300 mL). The organic solution was washed with brine (100 mL), dried over MgS04, filtered and concentrated in vacuo. The product was purified by silica gel (0725) chromatography (120 g, 0-10% EtOAc in isohexane) to afford the title compound (2) (10.6 g, 87%) as a pale yellow oil: 1H NMR (400 MHz, CDCI3) delta: 7.25 - 7.12 (3H, m), 6.15 - 5.99 (1 H, m), 5.51 - 5.42 (1 H, m), 5.38 - 5.32 (1 H, m), 4.70 - 4.57 (2H, m)
  • 3
  • [ 459-57-4 ]
  • [ 141483-15-0 ]
  • 4-(2-fluoro-5-trifluoromethyl-phenoxy)-benzaldehyde [ No CAS ]
  • 4
  • [ 1895-39-2 ]
  • [ 141483-15-0 ]
  • [ 957146-67-7 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; In water; N,N-dimethyl-formamide; at 100℃; for 2h;Product distribution / selectivity; To a stirred solution of <strong>[141483-15-0]2-fluoro-5-trifluoromethyl-1-phenol</strong> (9.9 g, 54.9 mmol) in 100 ml of DMF (100 mL) and water (10 mL) was added sodium chlorodifluoroacetate (20.9 g, 137.2 mmol) and cesium carbonate (26.8 g, 82.3 mmol). The reaction mixture was stirred at 100 C. for 2 hours. After it cooled to room temperature, it was diluted with ethyl acetate (700 ml), washed with water (3×) and brine, dried over magnesium sulfate, filtered and concentrated. The crude product (colorless oil, volatile) was used for the next step without further treatment. 1H NMR (CDCl3, delta ppm): 6.6 (t, 1H), 7.3 (m, 1H), 7.6 (m, 2H).
With potassium carbonate; In N,N-dimethyl-formamide; at 19 - 97℃; for 2h;Product distribution / selectivity; A 100-L round bottom flask equipped with overhead stirrer, thermocouple, nitrogen inlet, condenser and steam bath was charged with <strong>[141483-15-0]2-fluoro-5-(trifluoromethyl)phenol</strong> (5.50 kg), sodium chlorodifluoroacetate (9.31 kg), and DMF (4 L). There was an exotherm to 46.7 C. when the 4 L of DMF was charged to the flask. The temperature of the reaction was immediately reduced to 19 C. by rapid cooling with an ice/water bath. An additional 37.3 L of DMF (total DMF, 41.3 L) was then slowly charged, maintaining the internal temperature below 30 C. After cooling to ambient temperature, water (5.5 L) was charged, resulting in a 10 C. exotherm. Potassium carbonate (5.28 kg) was then added. The ice water bath was removed and the batch was heated to 97 C. using a steam bath. The reaction was complete after aging for 2 h at 97 C., as evidenced by HPLC assay, with <1% starting material remaining. The reaction was cooled to ambient temperature, and water (42 L) was slowly added. The batch was transferred to a 170-L extractor and extracted with MTBE (2×18 L). The organic layers were combined and washed with water (1×11 L) and brine (1×11 L). The MTBE solution was pumped into a 22-L flask equipped with a thermocouple, distillation apparatus, and a heating mantle. The MTBE was distilled off at 55-118 C. and atmospheric pressure. The desired product was purified by distillation at 120-157 C. and atmospheric pressure, and was isolated as a clear oil.
With caesium carbonate; In water; N,N-dimethyl-formamide; at 100℃; for 3h; Sodium chlorodifluoroacetate (1.091 g, 6.94 mmol) and cesium carbonate (1.357 g, 4.16 mmol) were added to an N, N-dimethylformarmde (5 mL) solution of 2-fluoro-5-trifluoromethyl phenol containing 10 volume % water (0.55 mL), and the reaction mixture was heated for 3 h at 1000C. After cooling to room temperature, the reaction mixture was diluted with ethyl acetate and washed with water (3 X), brine (1 X) The organic layer was d?ed over sodium sulfate and concentrated to obtain the desired product (650 mg), which was used in the next step without further purification.
  • 5
  • [ 141483-15-0 ]
  • [ 1254781-50-4 ]
  • [ 1254781-85-5 ]
YieldReaction ConditionsOperation in experiment
With N-chloro-succinimide; trifluorormethanesulfonic acid; In acetic acid; at 60℃; for 20h; To a solution of 2-fluoro-5-trifluoromethyl phenol (1080 mg, 6 mmol) in AcOH (12 mL) was added triflic acid (0.265 mL, 3 mmol) and NCS (881 mg, 6.6 mmol), and the mixture was heated to 60 C. for 20 hours. AcOH was removed and the residue was diluted with ethyl acetate, washed with water and brine, and concentrated. The crude products were then separated by reversed-phase HPLC with MeCN/0.5%TFA in water (20-70%) as the eluent to afford the desired products.
  • 6
  • [ 4333-56-6 ]
  • [ 141483-15-0 ]
  • [ 1056942-32-5 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; sodium iodide; In N,N-dimethyl-formamide; at 150℃; To a solution of 2-fluoro-5-trifluoromethyl phenol in DMF (2 mL) was added cyclopropyl bromide (2 eq.), Nal (1.0 mol %) and cesium carbonate (3 eq.). The reaction mixture was heated in a pressure tube at 150 C. overnight. The completion of the reaction was confirmed by LCMS. The reaction mixture was then diluted with ethyl acetate, washed with water and extracted with ethyl acetate (3×). The combined organic layer was dried over sodium sulfate, filtered, and concentrated to yield the crude product which was used in the next step without further purification.
  • 7
  • [ 75-03-6 ]
  • [ 141483-15-0 ]
  • [ 1056942-33-6 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; In N,N-dimethyl-formamide; at 75℃; To a solution of 2-fluoro-5-trifluoromethyl phenol in DMF (2 mL) was added iodoethane (2 eq.) and cesium carbonate (3 eq.). The reaction mixture was heated at 75 C. overnight. The completion of the reaction was confirmed by LCMS. The reaction mixture was then diluted with ethyl acetate, washed with water and extracted with ethyl acetate (3×). The combined organic layer was dried over sodium sulfate, filtered and concentrated to yield the crude product which was used in the next step without further purification.
  • 8
  • [ 141483-15-0 ]
  • 2-[4-(2-Fluoro-5-trifluoromethyl-phenoxy)-phenyl]-1H-benzoimidazole-5-carboxylic Acid Amide [ No CAS ]
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