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Chemical Structure| 431-67-4 Chemical Structure| 431-67-4

Structure of 431-67-4

Chemical Structure| 431-67-4

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CAS No.: 431-67-4

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Product Details of [ 431-67-4 ]

CAS No. :431-67-4
Formula : C3HBr2F3O
M.W : 269.84
SMILES Code : O=C(C(Br)Br)C(F)(F)F
MDL No. :MFCD00041362
InChI Key :HEPPAPZASXFWTB-UHFFFAOYSA-N
Pubchem ID :550523

Safety of [ 431-67-4 ]

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

Computational Chemistry of [ 431-67-4 ] Show Less

Physicochemical Properties

Num. heavy atoms 9
Num. arom. heavy atoms 0
Fraction Csp3 0.67
Num. rotatable bonds 2
Num. H-bond acceptors 4.0
Num. H-bond donors 0.0
Molar Refractivity 32.67
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

17.07 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.54
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

2.75
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

3.49
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

1.91
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

2.65
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.47

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-3.11
Solubility 0.208 mg/ml ; 0.00077 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-2.76
Solubility 0.465 mg/ml ; 0.00172 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.47
Solubility 0.916 mg/ml ; 0.0034 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-5.99 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 2.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

1.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<0.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 2.05

Application In Synthesis of [ 431-67-4 ]

* 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 [ 431-67-4 ]

[ 431-67-4 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 431-67-4 ]
  • [ 35344-95-7 ]
  • [ 102807-90-9 ]
  • 2
  • [ 69816-37-1 ]
  • [ 431-67-4 ]
  • [ 69816-35-9 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; sodium acetate; In methanol; water; A mixture of 6.6 g. of 3,3-dibromo-1,1,1-trifluoropropanone, 60 ml. of water, and 6.6 g. sodium acetate was refluxed for about 10 minutes. The solution thus obtained was cooled and added dropwise to a solution of 6 g. of aminoacetamidine dihydrobromide in 90 ml. of methanol cooled to a temperature of about -30 C., followed by the addition of a solution of 3.6 g. of sodium hydroxide pellets in 25 ml. of water. The reaction mixture was stirred and warmed gradually to about 20 C. over a period of about two hours. The reaction product mixture was concentrated in vacuo to remove the methanol, and the residue extracted with ethyl acetate. There was obtained product weighing 3.6 g. and having a melting point of about 133-136 C. after recrystallization from a mixture of benzene and hexane. The product was identified by NMR spectrum and elemental analyses as 2-amino-6-trifluoromethylpyrazine. Analyses calcd. for C5 H4 F3 N3:
  • 3
  • [ 431-67-4 ]
  • [ 63874-95-3 ]
  • [ 63874-96-4 ]
YieldReaction ConditionsOperation in experiment
With ammonia; sodium acetate trihydrate; In methanol; water; EXAMPLE 48 2-(1-BENZYL-4-PYRAZOLYL)-4-TRIFLUOROMETHYLIMIDAZOLE To a solution of sodium acetate trihydrate (5.9 g.) in water (20 ml.) is added 1,1-dibromo-3,3,3-trifluoroacetone (5.9 g., 0.022 mole). The solution is heated 45 minutes at steam bath temperature and then cooled. The solution is added to a solution of 1-benzyl-4-pyrazolecarboxaldehyde (3.6 g., 0.02 mole) in methanol (75 ml.) and concentrated aqueous ammonia (25 ml.). The reaction mixture is allowed to stand 4.5 hours at room temperature. The mixture is concentrated to afford an oil which, on trituration with hexane, gives a solid. After recrystallization from benzene 0.7 g. of 2-(1-benzyl-4-pyrazolyl)-4-trifluoromethylimidazole, m.p., 157-159.5 C., is obtained.
  • 4
  • [ 67808-64-4 ]
  • [ 431-67-4 ]
  • [ 656227-16-6 ]
YieldReaction ConditionsOperation in experiment
16% To a solution of sodium acetate (1.2g, 13. [9MMOL)] in water (15ml) was added [1,] [1-DIBROMO-] 3,3, 3-trifluoroacetone (0. [80ML,] 5.37mmol) and the resulting mixture was heated to [80C] for 45 minutes. The solution was cooled to [0C] and [5-FORMYL-TLIIOPHENE-2-CARBOXYLIC] acid methyl ester (0.84g, 4. [92MMOL)] in methanol [(20ML)] was added followed by conc. ammonium hydroxide solution [(25ML)] and the solution was allowed to warm to room temperature overnight. The reaction mixture was concentrated and the aqueous residue was extracted three times with ethyl acetate. The combined organic phase was evaporated and the crude product was purified by column chromatography on silica eluting with 10percent [V/V] ethyl acetate in dichloromethane to yield [5-(4-TRIFLUOROMETHYL-LH-IMIDAZOL-2-YL !-] [THIOPHENE-2-CARBOXYLIC] acid methyl ester (0.22g, 16percent) as a pale yellow powder. LCMS (Method A): RT = 7.55 minutes; 277 (M+H) +.
  • 5
  • [ 69816-37-1 ]
  • [ 431-67-4 ]
  • [ 1188929-78-3 ]
YieldReaction ConditionsOperation in experiment
To a solution of 22.5 g sodium acetate in 230 ml water was added 21.5 g 3,3-dibromo-1,1,1-trifluoropropanone at reflux and the mixture was refluxed for 10 min. The resulting solution was cooled to 0 C. in an acetone ice bath and added dropwise to a suspension of 19.5 g aminoacetamidine dihydrobromide in 250 ml methanol at -30 C. (dry ice acetone cooling) so that the temperature did not rise above -30 C. during the addition. To the resulting solution was added dropwise a solution of 12.285 g sodium hydroxide in 100 ml water. The mixture was then allowed to warm to room temperature (warm water bath) and then stirred at room temperature for 3 h. The dark reaction mixture was concentrated under aspirator vacuum to remove methanol and extracted with ethyl acetate (4 times). The phases were separated and the organic phase was washed with brine, treated with charcoal and dried with sodium sulfate and evaporated. To the concentrated yellow solution was added heptane and the mixture was seeded whereby crystallization was initiated. The mixture was stirred at room temperature to complete crystallization. The solid was collected by filtration to yield 8.81 g of the title compound as light yellow crystals. The aqueous layers were kept at room temperature for 72 h and then extracted (2 times) with ethyl acetate. The combined organic layers were treated with charcoal and sodium sulfate and evaporated. The residue was taken up in dichloromethane and heptane was added. The mixture was concentrated again until crystallization occurred. The solid was collected by filtration to yield another 2.06 g of the title compound as light yellow crystals. MS (M-H) at 162.1.
  • 6
  • [ 100-52-7 ]
  • [ 431-67-4 ]
  • [ 33469-36-2 ]
YieldReaction ConditionsOperation in experiment
General procedure: A vessel containing sodiumacetate (4.90 g, 59.8 mmol) was charged with 14 mL of water and 1,1-dibromo-3,3,3-trifluoroacetone(8.06 g, 3.54 mL, 29.9 mmol).Some heat was evolved, the vessel was purged with nitrogen, and placedin a 100 C oil bath. After 30 min, thesolution was allowed to cool.2,6-dimethoxybenzaldehyde (4.514 g, 27 mmol), conc ammonium hydroxide (28mL) and methanol were combined and transferred into the vessel as a singlesolution. The vessel was swept withnitrogen, closed with a stopper, and the yellow solution was stirred at roomtemperature. White solid was apparentwithin one hour. After 19 hours, themixture was concentrated and partitioned with 100 mL of water and 100 mL ofethyl acetate. The organics were driedover MgSO4 and concentrated to give 7.08 g of an orange solid whichcontained an approximately 1:1 ratio of product and unreacted2,6-dimethoxybenzaldehyde. Flashchromatography (550 mL silica gel, 25% to 80% gradient of ethyl acetate /hexane) returned 3.836 g (52%) of 2-(2,6-dimethoxyphenyl)-4-(trifluoromethyl)-1H-imidazole(A) as a pale orange solid.
  • 7
  • [ 225104-76-7 ]
  • [ 431-67-4 ]
  • [ 1422386-07-9 ]
YieldReaction ConditionsOperation in experiment
91% [00366] Intermediate 22A. 2-(3-Chloro-2,6-difluorophenyl)-4-(trifluoromethyl)-lH- imidazole: (Reference: WO 2008/050244) To a solution of potassium acetate (0.872 g, 8.88 mmol) in H20 (3 mL) was added 3,3-dibromo-l,l,l-trifluoropropan-2-one (1.098 g, 4.07 mmol). The above reaction mixture was then heated at 100 C for 0.5 h. The reaction mixture was then cooled to rt and to the mixture was then added a solution of 3- chloro-2,6-difluorobenzaldehyde (0.653 g, 3.7 mmol) in MeOH (4 mL) and THF (4 mL), followed by concentrated NH4OH (8 mL). The mixture was stirred overnight at rt. The reaction mixture was extracted with EtOAc. The organic layer was washed with brine, dried over Na2S04 and concentrated in vacuo to yield 2-(3-chloro-2,6-difluorophenyl)-4- (trifluoromethyl)-lH-imidazole (0.95 g, 91%). MS(ESI) m/z: 283.0 (M+H)+.
  • 8
  • [ 10165-86-3 ]
  • [ 431-67-4 ]
  • methyl 2-(5-trifluoromethyl-1H-imidazol-2-yl)pyridine-5-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
47% 10317] NaOAc (277 mg, 3.4 mmoles) and 2,2-dibromo-1, 1,1 -trifluoroacetone (454 mg, 1.7 mmoles) were dissolved in H20 (770 tL) and stirred at 1000 C. for 30 mm. The reaction was cooled to room temperature, after which a solution of methyl 6-formylnicotinate (250 mg, 1.5 mmoles) and concentrated NH4OH (1.5 mE) in MeOH (4.6 mE), was added dropwise while stirring. The reaction was stirred overnight, afier which the solvent was removed under reduced pressure. CHC13 (25 mE) and 10percent NaHCO3 (25 mE) were added to the residue. The aqueous layer was extracted with CHC13 (2x25 mE), and the combined organics were dried over Na2SO4(s) and concentrated under reduced pressure. The crude product was then purified by chromatography on silica (25percent EtOAc in hexanes) and recrystallized from 1:1 hexanes/EtOAc to afford the title compound (128 mg, 47percent) as a pale yellow crystalline solid. ?H NMR (500 MHz, CD3OD) oe 9.13 (dd, J=1.0, 2.0 Hz, 1H), 8.38 (dd, J=2.0, 8.5 Hz, 1H), 8.15 (dd, J=1.0, 8.5 Hz, 1H), 7.72 (d, J=1.0 Hz, 1H), 3.96 (s, 3H); ?3C NMR (125 MHz, CD3OD) oe 165.2,150.5, 150.2, 146.7, 137.9, 132.6 (q, J=155 Hz), 125.7,121.7 (q, J=1059 Hz), 119.3, 119.1, 51.6; HRMS (ESI) mlz272.0630 [calc?d for C,,H9F3N302 (M+H) 272.0642].
 

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