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Chemical Structure| 73852-19-4 Chemical Structure| 73852-19-4

Structure of 73852-19-4

Chemical Structure| 73852-19-4

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CAS No.: 73852-19-4

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Product Details of [ 73852-19-4 ]

CAS No. :73852-19-4
Formula : C8H5BF6O2
M.W : 257.93
SMILES Code : FC(C1=CC(C(F)(F)F)=CC(B(O)O)=C1)(F)F
MDL No. :MFCD00051850
InChI Key :BPTABBGLHGBJQR-UHFFFAOYSA-N
Pubchem ID :156265

Safety of [ 73852-19-4 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 73852-19-4 ] Show Less

Physicochemical Properties

Num. heavy atoms 17
Num. arom. heavy atoms 6
Fraction Csp3 0.25
Num. rotatable bonds 3
Num. H-bond acceptors 8.0
Num. H-bond donors 2.0
Molar Refractivity 46.27
TPSA ?

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

40.46 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

0.0
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

2.59
Log Po/w (WLOGP)?

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

3.71
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.

2.39
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

1.43
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.02

Water Solubility

Log S (ESOL):?

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

-3.13
Solubility 0.189 mg/ml ; 0.000734 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.

-3.09
Solubility 0.21 mg/ml ; 0.000816 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

-3.06
Solubility 0.222 mg/ml ; 0.000861 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.

-6.03 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

 0.0
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)

 2.04

Application In Synthesis of [ 73852-19-4 ]

* 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 [ 73852-19-4 ]

[ 73852-19-4 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 853234-57-8 ]
  • [ 73852-19-4 ]
  • [ 1104877-02-2 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In toluene; for 12h;Inert atmosphere; Reflux; 2.4 g of 3,9-dibromo-indenofluorenedione was mixed with 3.4 g of 3,5-bis(trifluoromethyl)phenylboronic acid, 0.23 g of tetraxis(triphenylenephosphine)palladium (0), 20 ml of 2M sodium carbonate and 130 ml of toluene under argon stream. The mixture was stirred with reflux for 12 hours. After cooling, the reaction liquid was filtered, washed with water and methanol, whereby 3.5 g of a reddish purple solid as an intermediate A was obtained.As a result of mass spectroscopy of the resulting solid, a peak was observed at M/Z=706.
  • 2
  • [ 73852-19-4 ]
  • [ 412947-54-7 ]
  • [ 1234482-18-8 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In ethanol; water; toluene; at 20 - 125℃;sealed microwave vial; Preparation of i-1 bStep A: Preparation of methyl 2-amino-3',5'-bis(trifluoromethyl)biphenyl-4-carboxylate (i-Ia)[l 5r-Bis(diphenylphosphino)ferrocene]dichloropaIladium(II) (265 mg, 0,360 mmol) was added to a solution of <strong>[412947-54-7]methyl 3-amino-4-iodobenzoate</strong> (2.00 g, 7.22 mmol)f 3,5- bistrifluorophenylboronic acid (2.05 g, 7.94 mmol) and sodium carbonate (5.40 mL of a 2.0 M aqueous solution, 10.83 mmol) in EtOH:toluene (12.0 mL of an 80:20 mixture, respectively) at rt. The resulting solution was heated to 125 C in a sealed microwave vial for 20 min. After cooling to rt, the reaction mixture was filtered through a short column of Celite, eluting with EtOAc. The filtrate was washed with water and brine, dried (sodium sulfate) and concentrated in vacuo. The crude residue was purified by flash chromatography on silica gel (isocratic elution; 10% EtOAc/hexanes as eluent) to furnish the title compound i-la. m/z (ES) 364 (MH)+.
  • 3
  • [ 570-02-5 ]
  • [ 73852-19-4 ]
  • [ 1262967-22-5 ]
  • 4
  • [ 611-73-4 ]
  • [ 73852-19-4 ]
  • [ 21221-93-2 ]
  • 5
  • [ 50-00-0 ]
  • [ 73852-19-4 ]
  • [ 32707-89-4 ]
YieldReaction ConditionsOperation in experiment
85% With bis(eta3-allyl-mu-chloropalladium(II)); 1-(2-bromophenyl)-3-(2,6-diisopropylphenyl)-4,5-dihydroimidazolinium chloride; In tetrahydrofuran; water; at 100℃; for 2h;Inert atmosphere; Sealed tube; General procedure: [PdCl(eta3-allyl)]2 (0.00125-0.005 mmol), imidazolinium salt 1a (0.0025-0.01 mmol), arylboronic acid (0.50 mmol) and an inorganic base (2.0 mmol) were charged in a 10 mL test tube sealed with a rubber septum. The test tube was evacuated and backfilled with argon. This sequence was repeated five times. Then solvent (0.5 mL) and 37 wt % formaldehyde in H2O (102 mg, formaldehyde 1.25 mmol) were added via the rubber septum with syringe. In anargon flow, the rubber septum was replaced with a Teflon liners crew cap. The test tube was placed in an oil bath preheated at 100 C. The reaction mixture was stirred for 2 h and was cooled to room temperature. Then, operation of (i) or (ii) was performed. (i)The obtained crude was purified by passing it through a silica gel column with a hexane/ethyl acetate eluent (Table 4 entry 2 and Table 5 entries 8-16). (ii) Diphenylmethane (84.1 mg, 0.50 mmol) as an internal standard was added and then an aliquot of the organic layer of the reaction mixture was subjected to the quantitative analysis by 1H NMR (Table 4).
  • 6
  • [ 221044-05-9 ]
  • [ 73852-19-4 ]
  • 2-(3,5-bis(trifluoromethyl)phenyl)-1-(pyrimidin-2-yl)-1H-indole [ No CAS ]
YieldReaction ConditionsOperation in experiment
98% With dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; silver trifluoroacetate; In methanol; at 60℃;Schlenk technique; Inert atmosphere; General procedure: A mixture of N-pyrimidyl indoles 1 (0.20 mmol, 1.0 equiv.), arylboronicacids 2 (0.40 mmol, 2.0 equiv.),AgOOCF3 (0.80 mmol, 4.0 equiv.), and [RhCp*Cl2]2(0.002 mmol, 0.01 equiv.) were combined in MeOH (1.0 mL) in a dried Schlenk tubeunder a argon atmosphere. The resulting mixture was stirred at 60 C andmonitored by TLC. Uponcompletion or no further improvement of reaction, the reaction mixture wascooled to room temperature and added with Et3N (1 mL). Then themixture was filtered through a pad of silica gel eluting with 25 mL of CH2Cl2.The solvent was removed under reduced pressure and the residue was purified byflash chromatography on silica gel to afford the desired products.
  • 7
  • [ 201230-82-2 ]
  • [ 640-60-8 ]
  • [ 73852-19-4 ]
  • [ 21221-93-2 ]
  • 8
  • [ 201230-82-2 ]
  • [ 17763-67-6 ]
  • [ 73852-19-4 ]
  • [ 21221-93-2 ]
  • 9
  • [ 1030825-20-7 ]
  • [ 73852-19-4 ]
  • C26H16BrF7S [ No CAS ]
  • 10
  • [ 73852-19-4 ]
  • [ 349-58-6 ]
YieldReaction ConditionsOperation in experiment
87% With 4-nitrophenylhydrazone; cesium fluoride; at 80℃; for 12h; 25 mL reaction flaskNitrophenylhydrazine (0.25 mmol)3,5-bis-trifluoromethyl-phenyl boronic acid (0.5mmol),Cesium fluoride (2.0 mmol)And polyethylene glycol-400 (2.0 g).The mixture was reacted at 80 C until the reaction was complete.The reaction mixture was cooled to room temperature,The product was isolated by column chromatography after evaporation of the solvent under reduced pressure. The yield was 87%.
  • 11
  • [ 4805-22-5 ]
  • [ 73852-19-4 ]
  • [ 1332462-20-0 ]
YieldReaction ConditionsOperation in experiment
60% With palladium diacetate; potassium carbonate; In ethanol; water; toluene; at 80℃; for 12h; 5,5'-Dibromo-2,2'-bisthiophene (0.325 g, 1.0 mmol), (3,5-bis(trifluoromethyl)phenyl)boronic acid (0.774 g, 3.0 mmol),Palladium acetate (0.0058 g, 0.03 mmol) and potassium carbonate (0.415 g, 3.0 mmol) were mixed in a 100 mL reaction apparatus, and then a mixed liquid of 18 mL of toluene, 9 mL of ethanol, and 3 mL of water was added, and the mixture was reacted at 80 C for 12 hours.After completion of the reaction, the mixture was separated and evaporated with dichloromethane.The solvent was removed by a rotary evaporator to obtain a solid powder, which was then separated from the column using pure petroleum ether as a solvent and recrystallized from petroleum ether.An organic compound of 5-(3,5-bis(trifluoromethyl)phenyl)-2,2'-bisthiophene was obtained in a yield of 60%.
  • 12
  • [ 591-50-4 ]
  • [ 201230-82-2 ]
  • [ 73852-19-4 ]
  • [ 21221-93-2 ]
 

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