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[ CAS No. 312-94-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 312-94-7
Chemical Structure| 312-94-7
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Product Details of [ 312-94-7 ]

CAS No. :312-94-7 MDL No. :MFCD00000667
Formula : C8H4ClF3O Boiling Point : No data available
Linear Structure Formula :- InChI Key :MXIUWSYTQJLIKE-UHFFFAOYSA-N
M.W : 208.57 Pubchem ID :67561
Synonyms :

Calculated chemistry of [ 312-94-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
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 : 41.63
TPSA : 17.07 ?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) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 2.31
Log Po/w (WLOGP) : 4.24
Log Po/w (MLOGP) : 3.08
Log Po/w (SILICOS-IT) : 3.36
Consensus Log Po/w : 3.04

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.8
Solubility : 0.332 mg/ml ; 0.00159 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 1.03 mg/ml ; 0.00493 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.85
Solubility : 0.0291 mg/ml ; 0.00014 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 312-94-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 312-94-7 ]

* 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 [ 312-94-7 ]

[ 312-94-7 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 36725-28-7 ]
  • [ 312-94-7 ]
  • <i>N</i>-[4-(4-methyl-6-oxo-1,4,5,6-tetrahydro-pyridazin-3-yl)-phenyl]-2-trifluoromethyl-benzamide [ No CAS ]
  • 2
  • [ 79902-31-1 ]
  • [ 2456-81-7 ]
  • [ 312-94-7 ]
  • [ 124879-80-7 ]
YieldReaction ConditionsOperation in experiment
With lithium bromide; In pyridine; ethyl acetate; (a) Preparation of 6(R)-[2-[8(S)-(2-trifluoromethyl-benzoyloxy)-2(S),6(R) dimethyl 1,2,6,7,8,8a(R)-hexahydronaphthyl-1(S)]ethyl]-4(R)-tert-butyl -dimethylsilyloxy-3,4,5,6-tetrahydro-2H-pyran-2-one (2a) Anhydrous LiBr (0.51 g, 0.006 mol) was added to a solution of 2-trifluoromethylbenzoyl chloride (0.63 g, 0.003 mol) in pyridine (6 ml). After stirring at room temperature for 20 minutes followed by heating for about 5 minutes at 80° C. the mixture was allowed to cool to room temperature. <strong>[2456-81-7]4-Pyrrolidinopyridine</strong> (0.06 g) was added followed by 6(R)-[2-[8(S)-hydroxy-2(S),6(R)-dimethyl-1,2,6,7,8,8a(R)-hexahydronaphthyl-1(S)]ethyl]-4(R)-tert butyldimethylsilyloxy-3,4,5,6-tetrahydro-2H -pyran-2-one. (0.62 g, 0.0014 mol). The mixture was heated at 90° C. for 15 hours. After cooling to room temperature, the reaction mixture was poured into diethyl ether and water. The ether phase washed with H2 O (3x), dilute HCl, H2 O, saturated aqueous NaHC3, and saturated brine. After filtration the ether solution was evaporated to dryness. The yellow oil was chromatographed on silica gel (230-400 mesh) employing 20percent ethyl acetate/hexanes as a developing solvent. The colorless oil isolated gave a single spot by TLC with Rf =0.36 using 20percent ether/hexane. The 1 H NMR spectrum was consistent with the desired structure.
  • 3
  • [ 639068-43-2 ]
  • [ 312-94-7 ]
  • [ 1232028-14-6 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; at 20℃; for 0.5h; Step 3 Synthesis of 3,5-Dimethyl-4-(2-trifluoromethyl-benzoyl)-piperazine-1-carboxylic acid tert-butyl ester Triethyl amine (55.6 mg, 0.07 mL, 0.55 mmol) was added to a stirred solution of 2,5-dimethyl-piperazine-1-carboxylic acid tert-butyl ester (98.6 mg, 0.45 mmol) followed by 2-trifluoromethyl-benzoyl chloride (95.6 mg, 0.45 mmol) and the resulting mixture was stirred at room temperature for 30 minutes. The reaction mixture was concentrated under reduced pressure to get the residue. The residue thus obtained was purified by column chromatography using 60-120 silica gel and 50percent ethyl acetate in hexane to afford 74 mg (41.71percent yield) of 3,5-dimethyl-4-(2-trifluoromethyl-benzoyl)-piperazine-1-carboxylic acid tert-butyl ester. LCMS Purity: 96.7percent.
  • 4
  • [ 52562-19-3 ]
  • [ 312-94-7 ]
  • N-(2-(prop-1-en-2-yl)phenyl)-2-(trifluoromethyl)benzamide [ No CAS ]
  • 5
  • [ 28466-26-4 ]
  • [ 312-94-7 ]
  • N-(1H-pyrazol-4-yl)-2-(trifluoromethyl)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
96% At room temperature, 10.40 g (49 8 mmol) of 2-trifluoromethylbenzoyl chloride were added dropwise to a solution of 1.38 g (16.6 mmol) of <strong>[28466-26-4]4-aminopyrazole</strong> and 10.30 g (74.7 mmol) of potassium carbonate in 40 ml of acetonitrile. The mixture was stirred at room temperature overnight and then concentrated on a rotary evaporator. The crude product was stirred at room temperature with 41 ml of methanol and 41 ml of 2N aqueous sodium hydroxide solution for 2 h. The mixture was concentrated and then extracted repeatedly with ethyl acetate. The organic phase was washed with saturated sodium chloride solution and dried with magnesium sulphate. Concentration of the solution gave 2.41 g (96% pure, 55% of theory) of N-(1H-pyrazol-4-yl)-2-(trifluoromethyl)benzamide HPLC: logP(HCOOH)=1.21, logP(neutral)=1.22; mass(m/z): 256(M+H)+; 1H NMR: 400 MHz, DMSO-D6, delta: 12.67 (s,1H), 10.56 (s,1H), 7.94 (s, 1H), 7.82 (d, 1H), 7.77 (t, 1H), 7.65 (m, 1H) 7.55 (s,1H)
  • 6
  • [ 5319-77-7 ]
  • [ 312-94-7 ]
  • N-(5-(methylthio)-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
84.6% With potassium carbonate; In toluene; at 20℃; 2-Amino-5-methylindolyl-1,3,4-thiadiazole (2.6 mmol), potassium carbonate (3.9 mmol) and toluene(20mL) as a solvent, put in a 100mL three-neck bottle. After the solid was completely dissolved, 2-(trifluoromethyl)benzoyl chloride (2.6 mmol) was added dropwise, and the mixture was reacted at room temperature. TLC followed the progress of the reaction. After the reaction was completed, the reaction was stopped, the solvent was removed under reduced pressure, and the mixture was washed with water (30 mL), filtered and washed with water to obtain a crude product. N-(5-(methylthio)-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide. Yield 84.6%.
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Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Catalytic Hydrogenation ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reformatsky Reaction ? Robinson Annulation ? Rosenmund Reduction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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