Home Cart Sign in  
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 395-44-8 Chemical Structure| 395-44-8

Structure of 395-44-8

Chemical Structure| 395-44-8

*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 [ 395-44-8 ]

CAS No. :395-44-8
Formula : C8H6BrF3
M.W : 239.03
SMILES Code : FC(C1=CC=CC=C1CBr)(F)F
MDL No. :MFCD00013558
InChI Key :TXVVVEUSVBLDED-UHFFFAOYSA-N
Pubchem ID :123057

Safety of [ 395-44-8 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H314-H290
Precautionary Statements:P501-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405
Class:8
UN#:3261
Packing Group:

Computational Chemistry of [ 395-44-8 ] Show Less

Physicochemical Properties

Num. heavy atoms 12
Num. arom. heavy atoms 6
Fraction Csp3 0.25
Num. rotatable bonds 2
Num. H-bond acceptors 3.0
Num. H-bond donors 0.0
Molar Refractivity 44.28
TPSA ?

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

0.0 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

2.49
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

3.36
Log Po/w (WLOGP)?

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

4.6
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.

4.12
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

3.83
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

3.68

Water Solubility

Log S (ESOL):?

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

-3.68
Solubility 0.0503 mg/ml ; 0.00021 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.

-3.04
Solubility 0.219 mg/ml ; 0.000916 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

-4.55
Solubility 0.00678 mg/ml ; 0.0000284 mol/l
Class?

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

Moderately soluble

Pharmacokinetics

GI absorption?

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

Low
BBB permeant?

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

No
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

Yes
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.

-5.37 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)

1.79

Application In Synthesis of [ 395-44-8 ]

* 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 [ 395-44-8 ]

[ 395-44-8 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 395-44-8 ]
  • [ 53241-92-2 ]
  • [ 1345869-46-6 ]
  • 2
  • [ 1303587-99-6 ]
  • [ 395-44-8 ]
  • 2-chloro-8-(2-(trifluoromethyl)benzyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazine [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% With sodium hydride; In N,N-dimethyl-formamide; mineral oil; at 0℃; for 1h;Inert atmosphere; Synthesis of2-chloro-8-(2-(trifluoromethyl) benzyl)-7, 8-dihydro-6H-pyrimido [5, 4-b] [I, 4] oxazine [0458] To a stirred solution of 2-chloro-7, 8-dihydro-6H-pyrimido [5, 4-b] [1, 4] oxazine (150 mg, 0.87 mmol) in DMF (3 mL) under argon atmosphere were added sodium hydride (42 mg, 1.75 mmol) portion- wise for 5 min then l-(bromomethyl)-2-(trifluoromethyl) benzene (251 mg, 1.05 mmol) at 0 C. The reaction mixture was stirred for 1 h at 0 C. After consumption of the starting materials (monitored by TLC), the reaction was diluted with cold water (50 mL) and extracted with EtOAc (2 x 50 mL). The combined organic extracts were dried over sodium sulfate, filtered and concentrated in vacuo. The crude material was washed with n-pentane (2 x 5 mL) to afford 2-chloro-8-(2-(trifluoromethyl) benzyl)-7, 8-dihydro-6H- pyrimido [5, 4-b] [1, 4] oxazine (160 mg, 55%) as an off-white solid. 1H-NMR (DMSO-<, 400 MHz): delta 7.79-7.77 (m, 2H), 7.65 (t, 1H), 7.52 (t, 1H), 7.40 (d, 1H), 4.95 (s, 2H), 4.29- 4.23 (m, 2H), 3.57-3.50 (m, 2H); LCMS: 329.8 (M+l); (column; X-Select CSH C-18 (50 3.0 mm, 3.5 mupiiota); RT 3.87 min. 0.05% Aq TFA: ACN; 0.80 mL/min); UPLC (purity): 92.4%; (column; Acquity UPLC BEH C-18 2.1 X 50 mm, 1.7 mupiiota); RT 2.57 min. ACN: 0.025% TFA (Aq); 0.50 mL/min; TLC: 30% EtOAc:hexanes (R 0.6).
  • 3
  • [ 395-44-8 ]
  • [ 939-69-5 ]
  • 2-cyano-6-(2-trifluoromethylbenzyloxy)benzothiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
148 mg With potassium carbonate; In acetone; at 20℃; for 5h; To a solution of <strong>[939-69-5]2-cyano-6-hydroxybenzothiazole</strong> (100 mg, 0.568 mmol) in 10 mL of acetone was added potassiumcarbonate (157 mg, 1.14 mmol), followed by 2-(trifluoromethyl)benzyl bromide (204 mg, 0.852 mmol). Themixture was then stirred at RT for about 5 hrs. The solvent was then removed under reduced pressure and the residuewas dissolved in dichloromethane. The resultant solution was then extracted with dichloromethane. The organic phasewas dried over sodium sulfate and purified by flash chromatography using dichloromethane. 148 mg of product wasobtained.1H NMR (CDCl3):8.12 ppm (d, 1H), 7.75 ppm (d, 2H), 7.60 ppm (t, 1H), 7.48 ppm (t, 1H), 7.41 ppm (d, 1H),7.34 ppm (dd, 1H), 5.28 ppm (s, 2H) 19F NMR (CDC13): 61 ppmMS: ES+: 335.74 (M.W. 334.32)
  • 4
  • [ 42726-73-8 ]
  • [ 395-44-8 ]
  • 1-tert-butyl 3-methyl 2-(2-trifluoromethylbenzyl)malonate [ No CAS ]
  • 5
  • [ 185613-91-6 ]
  • [ 395-44-8 ]
  • 4-(benzo[d][1,3]dioxol-5yl)-N-(2-(trifluoromethyl)benzyl)thiazole-2-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
17% General procedure: A solution of <strong>[185613-91-6]4-(benzo[d][1,3]dioxol-5-yl)thiazol-2-amine</strong> (1.0 equiv) and NaH (1.5 equiv) in THF was stirred at room temperature. After 1 h, benzyl bromide (1.5 equiv) was added and stirring was continued for 10 more min. The reaction progress was monitored by TLC. After completion of the reaction, quenched with saturated NH4Cl solution and extracted with EtOAc, the organic layer was dried over MgSO4, filtered, concentrated invacuo. The residue was purified by silica gel column chromatography (16% EtOAc/hexanes) to afford desired product.
16.9% <strong>[185613-91-6]4-(benzo[d][1,3]dioxo-5-yl)thiazol-2-amine</strong>(2) (1.00 g, 4.54 mmol) and NaH (0.164 g, 6.82 mmol) to THF (15 ml) todissolved and then allowed to react at room temperature for 1 hour under a nitrogen stream. Then slowly added dropwise at room temperature, 2-(trifluoromethyl) benzyl bromide (1.63 g, 6.82 mmol) and allowed to react for 10 minutes. After thereaction was finished, it was concentrated under reduced pressure and extracted three times into a saturated solution of NaHCO3 is dissolved in ethyl acetate. The ethyl acetate layer was separated and dried with anhydrous Na2SO4, then purified by column chromatography (Ethyl acetate: Hexane = 1: 5) to give the compound 1b to give. Yield 16.9%,
  • 6
  • [ 395-44-8 ]
  • [ 436-77-1 ]
  • C45H45F3N2O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
85.3% General procedure: The mixture of stirred DTET (100 mg, 0.16 mmol) and NaH (20 mg,0.83 mmol) was dissolved in 2 mL DMF at 0 C. Then, R1Br (0.18 mmol)dissolved in 0.5 mL DMF was added to the DTET solution, and themixture was stirred until the TLC analysis showed that the reaction wascompleted. The temperature of the mixture was cooled to room temperatureand vacuum evaporated. The residue was purified using aluminumcolumn chromatography, and 3a-3m were obtained usingCH2Cl2/CH3OH as the eluent
5.25 g With triethylamine; In ethyl acetate; at -10℃; for 72h; Weigh 6.10g of <strong>[436-77-1]fangchinoline</strong> dissolved in 200mL of ethyl acetate in a 500mL three-necked flask.Add triethylamine10mL, 2.90g of o-trifluoromethylbenzyl bromide, stirred, cooled to -10 C and incubated for 72 h, TLC detection of <strong>[436-77-1]fangchinoline</strong> The reaction was carried out, warmed to room temperature, extracted with ethyl acetate three times (200 mL×3), evaporated under reduced pressure to a liquid volume of 60 mL, cooled to 5 C overnight, filtered, TLC followed by separation and purification of the product, solids Drying at 60 C for 4 h gave 5.25 g of product as a pale yellow powder.
  • 7
  • [ 395-44-8 ]
  • [ 436-77-1 ]
  • C61H57F9N2O6(2+)*2Br(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: The mixture of stirred DTET (100 mg, 0.16 mmol) and NaH (20 mg,0.83 mmol) was dissolved in 2 mL DMF at 0 C. Then, R1Br (0.5 mmol)dissolved in 0.5 mL DMF was added to the DTET solution, and themixture was stirred at 0 C for 6 h, then heated to 92 C until the TLCanalysis showed that the reaction was completed. The temperature ofthe mixture was cooled to room temperature and vacuum evaporated.The residue was purified using aluminum column chromatography, and4a-4 h were obtained using CH2Cl 2/CH3OH as the eluent.
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 395-44-8 ]

Fluorinated Building Blocks

Chemical Structure| 140690-56-8

A574304 [140690-56-8]

1-(Bromomethyl)-2,4-bis(trifluoromethyl)benzene

Similarity: 1.00

Chemical Structure| 261952-19-6

A189313 [261952-19-6]

4-(Bromomethyl)-1-methyl-2-(trifluoromethyl)benzene

Similarity: 0.97

Chemical Structure| 32247-96-4

A891640 [32247-96-4]

1-(Bromomethyl)-3,5-bis(trifluoromethyl)benzene

Similarity: 0.92

Chemical Structure| 402-49-3

A439908 [402-49-3]

1-(Bromomethyl)-4-(trifluoromethyl)benzene

Similarity: 0.92

Chemical Structure| 130365-87-6

A260192 [130365-87-6]

1-(2-Bromoethyl)-4-(trifluoromethyl)benzene

Similarity: 0.88

Aryls

Chemical Structure| 140690-56-8

A574304 [140690-56-8]

1-(Bromomethyl)-2,4-bis(trifluoromethyl)benzene

Similarity: 1.00

Chemical Structure| 261952-19-6

A189313 [261952-19-6]

4-(Bromomethyl)-1-methyl-2-(trifluoromethyl)benzene

Similarity: 0.97

Chemical Structure| 32247-96-4

A891640 [32247-96-4]

1-(Bromomethyl)-3,5-bis(trifluoromethyl)benzene

Similarity: 0.92

Chemical Structure| 402-49-3

A439908 [402-49-3]

1-(Bromomethyl)-4-(trifluoromethyl)benzene

Similarity: 0.92

Chemical Structure| 130365-87-6

A260192 [130365-87-6]

1-(2-Bromoethyl)-4-(trifluoromethyl)benzene

Similarity: 0.88

Bromides

Chemical Structure| 140690-56-8

A574304 [140690-56-8]

1-(Bromomethyl)-2,4-bis(trifluoromethyl)benzene

Similarity: 1.00

Chemical Structure| 261952-19-6

A189313 [261952-19-6]

4-(Bromomethyl)-1-methyl-2-(trifluoromethyl)benzene

Similarity: 0.97

Chemical Structure| 32247-96-4

A891640 [32247-96-4]

1-(Bromomethyl)-3,5-bis(trifluoromethyl)benzene

Similarity: 0.92

Chemical Structure| 402-49-3

A439908 [402-49-3]

1-(Bromomethyl)-4-(trifluoromethyl)benzene

Similarity: 0.92

Chemical Structure| 130365-87-6

A260192 [130365-87-6]

1-(2-Bromoethyl)-4-(trifluoromethyl)benzene

Similarity: 0.88

Benzyl Bromides

Chemical Structure| 140690-56-8

A574304 [140690-56-8]

1-(Bromomethyl)-2,4-bis(trifluoromethyl)benzene

Similarity: 1.00

Chemical Structure| 261952-19-6

A189313 [261952-19-6]

4-(Bromomethyl)-1-methyl-2-(trifluoromethyl)benzene

Similarity: 0.97

Chemical Structure| 32247-96-4

A891640 [32247-96-4]

1-(Bromomethyl)-3,5-bis(trifluoromethyl)benzene

Similarity: 0.92

Chemical Structure| 402-49-3

A439908 [402-49-3]

1-(Bromomethyl)-4-(trifluoromethyl)benzene

Similarity: 0.92

Chemical Structure| 59770-96-6

A162824 [59770-96-6]

1-(1-Bromoethyl)-3-(trifluoromethyl)benzene

Similarity: 0.86

Trifluoromethyls

Chemical Structure| 140690-56-8

A574304 [140690-56-8]

1-(Bromomethyl)-2,4-bis(trifluoromethyl)benzene

Similarity: 1.00

Chemical Structure| 261952-19-6

A189313 [261952-19-6]

4-(Bromomethyl)-1-methyl-2-(trifluoromethyl)benzene

Similarity: 0.97

Chemical Structure| 32247-96-4

A891640 [32247-96-4]

1-(Bromomethyl)-3,5-bis(trifluoromethyl)benzene

Similarity: 0.92

Chemical Structure| 402-49-3

A439908 [402-49-3]

1-(Bromomethyl)-4-(trifluoromethyl)benzene

Similarity: 0.92

Chemical Structure| 130365-87-6

A260192 [130365-87-6]

1-(2-Bromoethyl)-4-(trifluoromethyl)benzene

Similarity: 0.88