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[ CAS No. 447-61-0 ] {[proInfo.proName]}

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Chemical Structure| 447-61-0
Chemical Structure| 447-61-0
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Quality Control of [ 447-61-0 ]

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Product Details of [ 447-61-0 ]

CAS No. :447-61-0 MDL No. :MFCD00003337
Formula : C8H5F3O Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZDVRPKUWYQVVDX-UHFFFAOYSA-N
M.W : 174.12 Pubchem ID :123067
Synonyms :

Calculated chemistry of [ 447-61-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.83
TPSA : 17.07 ?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) : -5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 2.78
Log Po/w (WLOGP) : 3.67
Log Po/w (MLOGP) : 2.52
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 2.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.215 mg/ml ; 0.00123 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.279 mg/ml ; 0.00161 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.103 mg/ml ; 0.000592 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.1

Safety of [ 447-61-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 447-61-0 ]

* 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 [ 447-61-0 ]

[ 447-61-0 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 447-61-0 ]
  • [ 75-16-1 ]
  • [ 79756-81-3 ]
  • 2
  • [ 447-61-0 ]
  • [ 96293-17-3 ]
  • [ 56-40-6 ]
  • [ 136030-54-1 ]
  • 3
  • [ 13623-11-5 ]
  • [ 447-61-0 ]
  • 2-[2-hydroxy-2-(2-trifluoromethylphenyl)ethyl]-4,5-dimethyl-1,3-thiazole [ No CAS ]
  • 4
  • [ 80-65-9 ]
  • [ 447-61-0 ]
  • 3-[1-(2-Trifluoromethyl-phenyl)-meth-(E)-ylidene]-amino}-oxazolidin-2-one [ No CAS ]
  • 5
  • [ 447-61-0 ]
  • [ 1193-24-4 ]
  • [ 109-77-3 ]
  • 7-amino-4-oxo-5-(2-trifluoromethyl-phenyl)-3,5-dihydro-4<i>H</i>-pyrano[2,3-<i>d</i>]pyrimidine-6-carbonitrile [ No CAS ]
  • 6
  • [ 447-61-0 ]
  • [ 79286-79-6 ]
  • [ 820985-21-5 ]
YieldReaction ConditionsOperation in experiment
With toluene-4-sulfonic acid; In toluene; for 24h;Heating / reflux; 3 (S)-Pyrrolidin-3-amine (0.45g, 5.2mmol) and trifluoromethylbenzaldehyde (0.87g, 5. 0MMOL), a crystal of 4-toluenesulphonic acid and toluene were refluxed with stirring for one day, using a Dean and Stark apparatus. The solution was evaporated in vacuo to give the title compound as a brown oil (M+H = 243).
With toluene-4-sulfonic acid; toluene; for 24h;Heating / reflux; 3 (S)-PYRROLIDIN-3-AMINE (0.45g, 5.2mmol) and trifluoromethylbenzaldehyde (0. 87G, 5. 0MMOL), a crystal of 4-toluenesulphonic acid and toluene were refluxed with stirring for one day, using a Dean and Stark apparatus. The solution was evaporated in vacuo to give the title compound as a brown oil (M+H = 243).
With toluene-4-sulfonic acid; In toluene; for 24h;Heating / reflux; 3 (S)-PYRROLIDIN-3-AMINE (0.45g, 5.2mmol) and TRIFLUOROMETHYLBENZALDEHYDE (0.87g, 5. 0MMOL), a crystal of 4-toluenesulphonic acid and toluene were refluxed with stirring for one day, using a Dean and Stark apparatus. The solution was evaporated in vacuo to give the title compound as a brown oil (M+H = 243).
With toluene-4-sulfonic acid; In toluene; for 24h;Heating / reflux; 3 (S)-Pyrrolidin-3-amine (0.45g, 5. 2mmol) and trifluoromethylbenzaldehyde (0.87g, 5. 0mmol), a crystal of 4-toluenesulphonic acid and toluene were refluxed with stirring for one day, using a Dean and Stark apparatus. The solution was evaporated in vacuo to give the title compound as a brown oil (M+H = 243).

  • 7
  • [ 447-61-0 ]
  • [ 79286-79-6 ]
  • [ 820985-23-7 ]
YieldReaction ConditionsOperation in experiment
With hydrogen;5%-palladium/activated carbon; In ethanol; under 3102.97 Torr; for 3h; A mixture of 3 (S)-pyrrolidin-3-amine (4g, 46. 5mmol), 2-trifluoromethylbenzaldehyde (9. 1g, 46. 5mmol), 5% palladium on carbon (0.4g) and ethanol (150mL) was hydrogenated at 60psi for 3 hours using a Parr hydrogenator. The catalyst was filtered off and the filtrate evaporated in vacuo to give the title compound as an oil. MS: [M+H] = 245.
With hydrogen;5%-palladium/activated carbon; In ethanol; under 3102.97 Torr; for 3h; A mixture of 3 (S)-pyrrolidin-3-amine (4g, 46. 5MMOL), 2-trifluoromethylbenzaldehyde (9. 1g, 46. 5MMOL), 5% palladium on carbon (0.4g) and ethanol (150ML) was hydrogenated at 60psi for 3 hours using a Parr hydrogenator. The catalyst was filtered off and the filtrate evaporated in vacuo to give the title compound as an oil. MS: [M+H] = 245.
With hydrogen;5%-palladium/activated carbon; In ethanol; under 3102.97 Torr; for 3h; A mixture of 3(S)-pyrrolidin-3-amine (4g, 46. 5MMOL), 2-trifluoromethylbenzaldehyde (9. 1g, 46. 5MMOL), 5% palladium on carbon (0.4g) and ethanol (150mL) was hydrogenated at 60psi for 3 hours using a Parr hydrogenator. The catalyst was filtered off and the filtrate evaporated in vacuo to give the title compound as an oil. MS: [M+H] = 245.
With hydrogen;palladium on activated carbon; In ethanol; under 3102.97 Torr; for 3h; A mixture of 3(S)-pyrrolidin-3-amine (4g, 46. 5MMOL), 2-trifluoromethylbenzaldehyde (9. 1g, 46. 5MMOL), 5% palladium on carbon (0.4g) and ethanol (150mL) was hydrogenated at 60psi for 3 hours using a Parr hydrogenator. The catalyst was filtered off and the filtrate evaporated in vacuo to give the title compound as an oil. MS: [M+H] = 245.

  • 8
  • [ 20101-92-2 ]
  • [ 447-61-0 ]
  • [ 1407496-53-0 ]
  • 9
  • [ 5654-97-7 ]
  • [ 447-61-0 ]
  • C15H9F3N2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium ethanolate; In ethanol; at 20℃; General procedure: Various aldehydes (1.0 equiv) were added to stirred solutions of indolin-2-one, 5-chloroindolin-2-one or <strong>[5654-97-7]7-azaoxindole</strong> (1.0equiv) in absolute ethanol. After stirring at room temperature for 5 min NaOEt/EtOH (0.5 mL) was added and the mixture was then stirred at room temperature overnight. The solvent was then removed under vacuum. The residue was washed with saturated sodium chloride solution and then extracted with ethyl acetate. The organic layer was dried over anhydrous magnesium sulfate and concentrated under vacuum. The solid part was purified by chromatography over silica gel using ethyl acetate/petroleum ether as the eluent to afford desired compounds 1a-1g, 2a, 3a.
  • 10
  • [ 447-61-0 ]
  • [ 131674-40-3 ]
  • (E)-1-(2-methoxypyridin-3-yl)-3-(2-(trifluoromethyl)-phenyl)prop-2-en-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
49% General procedure: A solution of lithium hydroxide (0.8 mg, 0.03 mmol) and 2'-methoxyacetophenone (26 mg, 0.157 mmol) in absolute methanol (1.5 mL) was stirred at room temperature for 15 min. To the resulting mixture was added a solution of 2-(trifluoromethyl)-3-pyridinecarboxaldehyde (6a, 28 mg, 0.16 mmol) in absolute methanol (15 mL). The reaction was stirred overnight at room temperature (approx. 18 h). The reaction was then concentrated on a rotary evaporator and the resulting oily residue purified by chromatography on silica gel using a gradient of 0-100% ethyl acetate in hexane to provide the desired product (17 mg, 35%) as a light yellow waxy solid. Prepared using the general method from lithium hydroxide (1 mg, 0.04 mmol), 2-(trifluoromethyl)benzaldehyde (34 mg, 0.2 mmol) and <strong>[131674-40-3]1-(2-methoxypyridin-3-yl)ethanone</strong> (7d, 29 mg, 0.19 mmol) in absolute methanol (final reaction volume = 1.5 mL). The reaction mixture was purified by chromatography on silica gel (40% ethyl acetate in hexane) to give the desired product as a yellow solid (29 mg, 49%). 1H NMR (CDCl3) delta 8.36 (dd, J = 4.8, 2.0 Hz, 1H), 8.08 (dd, J = 7.4, 2.0 Hz, 1H), 8.05 (dd, J = 15.6, 2.2 Hz, 1H), 7.83 (d, J = 7.8 Hz, 1H), 7.75 (d, J = 7.8 Hz, 1H), 7.63 (t, J = 7.6 Hz, 1H), 7.53 (d, J = 7.5 Hz, 1H), 7.47 (d, J = 15.7 Hz, 1H), 7.05 (dd, J = 7.4, 4.8 Hz, 1H), 4.09 (s, 3H). 13C NMR (CDCl3) delta 189.3, 160.6, 149.5, 138.9, 137.9, 135.9, 131.0, 130.1, 129.8, 128.6, 126.9, 125.2, 124.5, 121.2, 116.1, 52.8. HRMS (FAB): calcd C16H12F3NO2 + H = 308.0898, found 308.0874.
  • 11
  • [ 447-61-0 ]
  • [ 13338-63-1 ]
  • (Z)-2-(3,4,5-trimethoxyphenyl)-3-(2-trifluoromethylphenyl)acrylonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
40.8% With sodium methylate; In methanol; at 60℃; Using the method of synthesizing an intermediate similar to that of Example 1,Take 0.01 mol of <strong>[13338-63-1]3,4,5-trimethoxyphenylacetonitrile</strong> (5), 0.01 mol of 2-trifluoromethylbromobenzaldehyde and 20 mL of methanol into a 50 mL three-necked flask.Stirring to 60 C, adding 0.005 mol of sodium methoxide, constant temperature reaction 4-6 h,TLC scanning and detection, after the reaction is completed, it is cooled to room temperature, filtered, washed with water, dried, and recrystallized from methanol to obtain a pale yellow solid. Yield: 40.8%,
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