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Chemical Structure| 182482-25-3 Chemical Structure| 182482-25-3
Chemical Structure| 182482-25-3

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CAS No.: 182482-25-3

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Product Details of [ 182482-25-3 ]

CAS No. :182482-25-3
Formula : C6H4BF3O2
M.W : 175.90
SMILES Code : OB(O)C1=C(F)C=C(F)C=C1F
MDL No. :MFCD01863169
InChI Key :IPEIGKHHSZFAEW-UHFFFAOYSA-N
Pubchem ID :2779329

Safety of [ 182482-25-3 ]

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

Calculated chemistry of [ 182482-25-3 ] Show Less

Physicochemical Properties

Num. heavy atoms 12
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 1
Num. H-bond acceptors 5.0
Num. H-bond donors 2.0
Molar Refractivity 36.14
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

1.13
Log Po/w (WLOGP)?

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

1.04
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.

1.58
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

0.58
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.87

Water Solubility

Log S (ESOL):?

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

-1.95
Solubility 1.99 mg/ml ; 0.0113 mol/l
Class?

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

Very soluble
Log S (Ali)?

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

-1.57
Solubility 4.7 mg/ml ; 0.0267 mol/l
Class?

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

Very 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

-2.12
Solubility 1.33 mg/ml ; 0.00753 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.

-6.57 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

 1.0
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<1.0
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)

 2.16

Application In Synthesis of [ 182482-25-3 ]

* 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 [ 182482-25-3 ]

[ 182482-25-3 ] Synthesis Path-Downstream   1~28

  • 1
  • [ 2367-76-2 ]
  • [ 182482-25-3 ]
  • 2
  • [ 182482-25-3 ]
  • potassium 2,4,6-trifluorophenyltrifluoroborate [ No CAS ]
  • 3
  • [ 5029-67-4 ]
  • [ 182482-25-3 ]
  • 2-(2,4,6-trifluorophenyl)pyridine [ No CAS ]
  • 4
  • [ 182482-25-3 ]
  • [ 267006-32-6 ]
  • 5
  • [ 182482-25-3 ]
  • [ 648905-79-7 ]
  • [6-methoxy-2-(2,4,6-trifluoro-phenyl)-naphthalen-1-yl]-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-methanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
93% With potassium dihydrogenphosphate;tetrakis(triphenylphosphine) palladium(0); In DMF (N,N-dimethyl-formamide); at 100℃; for 0.333333h; Dissolve trifluoromethanesulfonic acid 6-methoxy-1- [4- (2-piperidin-1-yl-ethoxy)- benzoyl]-naphthalen-2-yl ester (752 mg, 1.4 mmol), 2,4, 6-trifluorophenylboronic acid (493 mg, 2.8 mmol), potassium phoshate (1.8 g, 8.4 mmol) ) and tetrakis (triphenylphosphine) palladium (324 mg, 0.3 mmol) in dry DMF (25 mL) and heat at 100 C for 20 minutes. Purify reaction on an SCX column to yield 674 mg (93%) of the title compound: mass spectrum (ion spray) m/z = 520.2 (M+H).
  • 6
  • [ 861930-83-8 ]
  • [ 182482-25-3 ]
  • [4-(2-azepan-1-yl-ethoxy)-phenyl]-[6-methoxy-2-(2,4,6-trifluoro-phenyl)-naphthalen-1-yl]-methanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
35% With potassium dihydrogenphosphate;tetrakis(triphenylphosphine) palladium(0); In DMF (N,N-dimethyl-formamide); at 100℃; for 3h; Dissolve trifluoromethanesulfonic acid 1- [4- (2-azepan-1-yl-ethoxy)-benzoyl]-6- methoxy-naphthalen-2-yl ester (990 mg, 1.8 mmol), 2, 4, 6-trifluorophenylboronic acid (634 mg, 3.6 mmol), potassium phoshate (2. 2 g, 10.8 mmol), tetrakis (triphenylphosphine) palladium (416 mg, 0.4 mmol) in dry DMF (25 mL) and heat at 100 C for 3 hours. Purify reaction by SCX column and by silica gel chromatography using a 1-3% gradient of methanol in dichloromethane to yield 320 mg (35%) of the title compound: mass spectrum (ion spray) m/z = 534 (M+H).
  • 7
  • 2,4,6-trifluorophenyl trifluoroborate [ No CAS ]
  • [ 182482-25-3 ]
  • 10
  • [ 7789-20-0 ]
  • [ 182482-25-3 ]
  • [ 767-78-2 ]
  • 11
  • [ 121-43-7 ]
  • [ 2367-76-2 ]
  • [ 182482-25-3 ]
  • 12
  • [ 191667-15-9 ]
  • [ 182482-25-3 ]
  • [ 831235-57-5 ]
  • 13
  • trans-Pd(C6F5)I(PMe2Et)2 [ No CAS ]
  • [ 182482-25-3 ]
  • trans-Pd(C6F5)(2,4,6-C6F3H2)(PMe2Et)2 [ No CAS ]
  • 14
  • trans-Pd(C6F5)I(PEt2Me)2 [ No CAS ]
  • [ 182482-25-3 ]
  • trans-Pd(C6F5)(2,4,6-C6F3H2)(PMeEt2)2 [ No CAS ]
  • 15
  • [ 54071-55-5 ]
  • [ 182482-25-3 ]
  • [ 689268-67-5 ]
  • 16
  • [(Pt(Ph)(1,5-cyclooctadiene))2(μ-OH)](BF4) [ No CAS ]
  • [ 182482-25-3 ]
  • [ 899439-56-6 ]
  • [ 11113-50-1 ]
  • 17
  • [(Pt(Ph)(1,5-cyclooctadiene))2(μ-OH)](BF4) [ No CAS ]
  • [ 182482-25-3 ]
  • [ 899439-56-6 ]
  • [ 94352-68-8 ]
  • [ 11113-50-1 ]
  • 18
  • [(Pt(Ph)(1,5-cyclooctadiene))2(μ-OH)](BF4) [ No CAS ]
  • [ 182482-25-3 ]
  • [ 899439-56-6 ]
  • 19
  • (1S,2R,5S,6R)-3,3,7,7-Tetramethyl-1,2,3,5,6,7-hexahydro-s-indacene-1,2,5,6-tetraol [ No CAS ]
  • [ 182482-25-3 ]
  • (1RS,2SR,5RS,6SR)-1,2,3,5,6,7-hexahydro-3,3,7,7-tetramethyl-s-indacene-1,2,5,6-tetrayl 1,2:5,6-bis[(2,4,6-trifluorophenyl)boronate] [ No CAS ]
  • 20
  • C19H16F3NO6S [ No CAS ]
  • [ 182482-25-3 ]
  • C24H18F3NO3 [ No CAS ]
  • 21
  • 8-trifluoromethanesulfonyloxy-2,3,5a,10c-tetrahydro-1H,6H-5-oxa-3-oxo-acephenanthrylene-10b-carbonitrile ethylene ketal [ No CAS ]
  • [ 182482-25-3 ]
  • [ 1174640-93-7 ]
YieldReaction ConditionsOperation in experiment
40% With tripotassium phosphate hexahydrate; potassium bromide;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; for 5h;Inert atmosphere; Reflux; Reference Example 4 Synthesis of 8-(2,4,6-trifluorophenyl)-2,3,5a,10c-tetrahydro-1H,6H-5-oxa-3-oxo-acehenanthrylene-10b-carbonitrile ethylene petal (Compound 10) Under an argon atmosphere, into a 1,4-dioxane solution (3 mL) of Compound 6 (158 mg, 0.356 mmol), 2,4,6-trifluorophenylboric acid (68.8 mg, 0.391 mmol), potassium bromide (46.5 mg, 0.391 mmol), tripotassium phosphate hexahydrate (142 mg, 0.533 mmol), and tetrakis(triphenylphosphine)palladium (41.1 mag, 0.0356 mmol) were mixed, and the mixture was heated and refluxed for 5 hours. After being cooled, the reacted solution was diluted with dichloromethane and washed with a saturated aqueous sodium hydrogen carbonate, then the organic phase was dried over magnesium sulfate and filtered, and then the solvent was removed by evaporation. The residue was purified by silica gel column chromatography (ethyl acetate:hexane = 1:3) to produce Compound 10 (60.5 mg, 40%) as a white solid (mp 136 to 137C). 1H-NMR (300 MHz, CDCl3) delta: 1.82-1.97 (2H, m), 2.56 (1H, ddd, J=5.2, 13, 15 Hz), 2.89-2.96 (H, m), 3.17 (1H, dd, J=2.5, 16 Hz), 3.30 (1H, dd, J=3.6, 16 Hz), 3.84-4.07 (5H, m), 5.33 (1H, m), 6.01 (1H, d, J=1.4 Hz), 7.26-7.40 (5H, m); 13C-NMR (75 MHz, CDCl3) delta: 29.9, 31.6, 34.1, 35.9, 51.4, 63.9, 65.5, 79.9, 104.8, 110.5, 122.2, 125.7, 127.5, 128.7, 130.6, 131.0, 135.5, 143.2; IR (KBr): 2228 cm-1; MY (EI) m/z 425 (M+); HRMS (EI) Calcd for C24H18F3NO3: 425.1239, Found: 425.1262.
  • 23
  • [ 7228-38-8 ]
  • [ 182482-25-3 ]
  • [ 1251914-01-8 ]
  • 24
  • [ 17228-64-7 ]
  • [ 182482-25-3 ]
  • [ 1251914-00-7 ]
  • 25
  • [ 623-12-1 ]
  • [ 5720-06-9 ]
  • [ 182482-25-3 ]
  • [ 1206164-33-1 ]
  • [ 49602-47-3 ]
  • 26
  • [ 1074-12-0 ]
  • [ 146651-75-4 ]
  • [ 182482-25-3 ]
  • [ 1334220-48-2 ]
YieldReaction ConditionsOperation in experiment
83% In dichloromethane; at 120℃; for 0.25h;Microwave irradiation; General procedure: One millimolar of each diamine, glyoxaldehyde and boronic acid were taken into a microwave vial already equipped with a magnetic bar. 1 mL of dichloromethane was added to the system followed by heating it at 120 C for 15 min. The crude Petasis product was then directly loaded to an ISCO purification system and using ethylacetate/hexane as eluent (0-100% gradient over 25 min) the products were purified. A weighed out amount of Petasis product (0.10-0. 30 mmol) was then subjected to 1-2 mL of 20% TFA in dichloromethane. The reaction was stirred for 18 h at room temperature, evaporated in vacuo and crude material purified via chromatography (ISCO) to afford the desired product (77% yield) as a white solid.
  • 27
  • [ 1074-12-0 ]
  • [ 146651-75-4 ]
  • [ 182482-25-3 ]
  • [ 1334220-58-4 ]
  • 28
  • [ 1074-12-0 ]
  • [ 182482-25-3 ]
  • [ 371158-46-2 ]
  • [ 1334220-51-7 ]
YieldReaction ConditionsOperation in experiment
24% In dichloromethane; at 120℃; for 0.25h;Microwave irradiation; General procedure: One millimolar of each diamine, glyoxaldehyde and boronic acid were taken into a microwave vial already equipped with a magnetic bar. 1 mL of dichloromethane was added to the system followed by heating it at 120 C for 15 min. The crude Petasis product was then directly loaded to an ISCO purification system and using ethylacetate/hexane as eluent (0-100% gradient over 25 min) the products were purified. A weighed out amount of Petasis product (0.10-0. 30 mmol) was then subjected to 1-2 mL of 20% TFA in dichloromethane. The reaction was stirred for 18 h at room temperature, evaporated in vacuo and crude material purified via chromatography (ISCO) to afford the desired product (77% yield) as a white solid.
 

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