Home Cart Sign in  
Chemical Structure| 179062-06-7 Chemical Structure| 179062-06-7

Structure of 179062-06-7

Chemical Structure| 179062-06-7

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

,{[proInfo.pro_purity]}

4.5 *For Research Use Only !

{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]} Purity: {[proInfo.pro_purity]}

Change View

Size Price VIP Price

US Stock

Global Stock

In Stock
{[ item.pr_size ]} Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days

  • {[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • 1-2 Day Shipping
  • High Quality
  • Technical Support
Product Citations

Alternative Products

Product Details of [ 179062-06-7 ]

CAS No. :179062-06-7
Formula : C7H6F4N2
M.W : 194.13
SMILES Code : NC1=CC(C(F)(F)F)=C(F)C=C1N
MDL No. :MFCD04038250
InChI Key :WMKGEQCSIZQIEK-UHFFFAOYSA-N
Pubchem ID :2774460

Safety of [ 179062-06-7 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 179062-06-7 ] Show Less

Physicochemical Properties

Num. heavy atoms 13
Num. arom. heavy atoms 6
Fraction Csp3 0.14
Num. rotatable bonds 1
Num. H-bond acceptors 4.0
Num. H-bond donors 2.0
Molar Refractivity 40.21
TPSA ?

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

52.04 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

1.26
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

1.54
Log Po/w (WLOGP)?

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

3.6
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.

2.33
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

1.86
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.12

Water Solubility

Log S (ESOL):?

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

-2.29
Solubility 0.997 mg/ml ; 0.00514 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.

-2.24
Solubility 1.11 mg/ml ; 0.00573 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

-2.85
Solubility 0.275 mg/ml ; 0.00142 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.

-6.39 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)

1.44

Application In Synthesis of [ 179062-06-7 ]

* 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 [ 179062-06-7 ]

[ 179062-06-7 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 144-62-7 ]
  • [ 179062-06-7 ]
  • 6-Fluoro-7-trifluoromethyl-1,4-dihydro-2,3-quinoxalinedione [ No CAS ]
  • 2
  • [ 428871-73-2 ]
  • [ 179062-06-7 ]
  • 3
  • [ 847615-39-8 ]
  • [ 179062-06-7 ]
  • [ 904283-21-2 ]
  • 4
  • [ 846049-52-3 ]
  • [ 179062-06-7 ]
  • [ 846049-68-1 ]
  • 5
  • [ 846049-67-0 ]
  • [ 179062-06-7 ]
  • [ 846049-70-5 ]
  • 6
  • 3-fluoro-4-trifluoromethylaniline [ No CAS ]
  • [ 179062-06-7 ]
  • 7
  • [ 1026932-27-3 ]
  • [ 179062-06-7 ]
  • 8
  • [ 1026828-94-3 ]
  • [ 179062-06-7 ]
  • 9
  • [ 179062-05-6 ]
  • [ 179062-06-7 ]
YieldReaction ConditionsOperation in experiment
95% palladium-carbon; In ethanol; D. 3,4-Diamino-6-fluorobenzotrifluoride A mixture of 3-amino-6-fluoro-4-nitrobenzotrifluoride (328 mg, 1.45 mmol) and 10% Pd/C (50 mg) in ethanol (15 mL) was hydrogenated for 2 h at 25 C. under 25 psi H2. The catalyst was removed by filtration with celite and the solvent was removed by rota-evaporation to give 270 mg of 3,4-diamino-6-fluorobenzotrifluoride (95%) as a brown solid. 1 H NMR (CDCl3): delta3.432 (br, 4H), 6.469 (d, 1H, J=8.4 Hz); 6.860 (d, 1H, J=6.6 Hz).
With tin(ll) chloride; In ethanol; at 65 - 70℃; To a stirred solution of 11.35 g (50.6 mmol) of the nitroaniline 18a in 250 mL of ethanol was added 57.1 g (253 mmol) of tin (II) chloride dihydrate at room temperature. The reaction was heated at 65-70 C. for 45 minutes. The reaction was cooled and poured into 900 mL of ice water. It was basified to pH 8 with solid sodium bicarbonate and extracted with ethyl acetate. The combined organic extracts were washed with brine, dried over anhydrous sodium sulfate, and evaporated to give 9.33 g of compound 19a as a dark red solid. Calcd for C7H6F4N4.H+=195; Found m/z=195.
  • 10
  • C19H24BrNO2 [ No CAS ]
  • [ 179062-06-7 ]
  • [ 846049-68-1 ]
YieldReaction ConditionsOperation in experiment
With sodium hydrogensulfite; In ethanol; for 40.0h;Heating / reflux; To a mixture of 2.8 g (7.4 mmol) of compound 16 in 10 mL of NaHSO3 and 25 mL of ethanol was added 1.43 g (7.4 mmol) of compound 19a. The mixture was stirred under reflux for 40 h and concentrated. The residue was diluted with 60 mL of H2O and extracted with three 80 mL portions of ethyl acetate. The combined organic extracts were washed with 50 mL of brine and concentrated. The residue was purified by silica gel chromatography eluting with a gradient from 10 to 40% ethyl acetate in hexanes to give 1.1 g of compound 11c. Calcd m/z for C25H24BrF4N3O2.H+=556; found m/z=556.
  • 11
  • [ 6153-56-6 ]
  • [ 179062-06-7 ]
  • 6-Fluoro-7-trifluoromethyl-1,4-dihydro-2,3-quinoxalinedione [ No CAS ]
YieldReaction ConditionsOperation in experiment
In hydrogenchloride; sodium hydroxide; E. 6-Fluoro-7-trifluoromethyl-1,4-dihydro-2,3-quinoxalinedione A mixture of <strong>[179062-06-7]3,4-diamino-6-fluorobenzotrifluoride</strong> (270 mg, 1.38 mmol) and oxalic acid dihydrate (200 mg, 1.60 mmol, used as received) in 4N HCl (5 mL) was refluxed at 120-5 C. for 3 h, then cooled to room temperature. The mixture was centrifuged and the liquid layer was removed. The yellow solid was washed twice with cold water (2*2 mL), collected by filtration, and dried at 60 C. under reduced pressure for 2 h, affording 152 mg of crude title compound (40%) as a light yellow powder. The crude compound was dissolved in 1N NaOH (4 mL) and filtered. The filtrate was acidified to pH=5, affording 138 mg of title compound as a yellow powder. Mp: 330-333 C. IR (KBr, cm-1) 3398, 3170, 2959, 1701, 1641, 1515; 1398. 1 H NMR (DMSO-d6): delta7.079 (d, 1H, J=11.4 Hz); 7.376 (d, 1H, J=5.1 Hz); 12.022 (s, 1H); 12.225 (s, 1H). HRMS: calcd for C9 H4 F4 N2 O2 (M+) m/z: 248.0208; found: 248.0220.
  • 12
  • [ 2145-38-2 ]
  • [ 179062-06-7 ]
  • 13
  • [ 2357-47-3 ]
  • [ 179062-06-7 ]
  • 14
  • [ 143151-01-3 ]
  • [ 179062-06-7 ]
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 179062-06-7 ]

Fluorinated Building Blocks

Chemical Structure| 261944-56-3

A553608 [261944-56-3]

2,4-Difluoro-5-(trifluoromethyl)aniline

Similarity: 0.90

Chemical Structure| 454-67-1

A242221 [454-67-1]

3-Amino-5-fluorobenzotrifluoride

Similarity: 0.88

Chemical Structure| 827-20-3

A241147 [827-20-3]

5-Fluoro-2-(trifluoromethyl)aniline

Similarity: 0.86

Chemical Structure| 535-52-4

A191028 [535-52-4]

2-Fluoro-5-(trifluoromethyl)aniline

Similarity: 0.84

Chemical Structure| 2357-47-3

A191489 [2357-47-3]

4-Fluoro-3-(trifluoromethyl)aniline

Similarity: 0.84

Aryls

Chemical Structure| 261944-56-3

A553608 [261944-56-3]

2,4-Difluoro-5-(trifluoromethyl)aniline

Similarity: 0.90

Chemical Structure| 454-67-1

A242221 [454-67-1]

3-Amino-5-fluorobenzotrifluoride

Similarity: 0.88

Chemical Structure| 827-20-3

A241147 [827-20-3]

5-Fluoro-2-(trifluoromethyl)aniline

Similarity: 0.86

Chemical Structure| 535-52-4

A191028 [535-52-4]

2-Fluoro-5-(trifluoromethyl)aniline

Similarity: 0.84

Chemical Structure| 2357-47-3

A191489 [2357-47-3]

4-Fluoro-3-(trifluoromethyl)aniline

Similarity: 0.84

Amines

Chemical Structure| 261944-56-3

A553608 [261944-56-3]

2,4-Difluoro-5-(trifluoromethyl)aniline

Similarity: 0.90

Chemical Structure| 454-67-1

A242221 [454-67-1]

3-Amino-5-fluorobenzotrifluoride

Similarity: 0.88

Chemical Structure| 827-20-3

A241147 [827-20-3]

5-Fluoro-2-(trifluoromethyl)aniline

Similarity: 0.86

Chemical Structure| 535-52-4

A191028 [535-52-4]

2-Fluoro-5-(trifluoromethyl)aniline

Similarity: 0.84

Chemical Structure| 2357-47-3

A191489 [2357-47-3]

4-Fluoro-3-(trifluoromethyl)aniline

Similarity: 0.84

Trifluoromethyls

Chemical Structure| 261944-56-3

A553608 [261944-56-3]

2,4-Difluoro-5-(trifluoromethyl)aniline

Similarity: 0.90

Chemical Structure| 454-67-1

A242221 [454-67-1]

3-Amino-5-fluorobenzotrifluoride

Similarity: 0.88

Chemical Structure| 827-20-3

A241147 [827-20-3]

5-Fluoro-2-(trifluoromethyl)aniline

Similarity: 0.86

Chemical Structure| 535-52-4

A191028 [535-52-4]

2-Fluoro-5-(trifluoromethyl)aniline

Similarity: 0.84

Chemical Structure| 2357-47-3

A191489 [2357-47-3]

4-Fluoro-3-(trifluoromethyl)aniline

Similarity: 0.84