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Chemistry
Organic Building Blocks
Aryls
1-(4-Bromophenyl)-2,2,2-trifluoroethanol
Chemistry
Organic Building Blocks
Aryls
Bromides Fluorinated Building Blocks Alcohols Trifluoromethyls Benzene Compounds

[ CAS No. 76911-73-4 ]

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 76911-73-4
Chemical Structure| 76911-73-4
Chemical Structure| 76911-73-4
Structure of 76911-73-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 76911-73-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 76911-73-4 ]

SDS Specification
Alternatived Products of [ 76911-73-4 ]

Product Details of [ 76911-73-4 ]

CAS No. :76911-73-4 MDL No. :MFCD12786801
Formula : C8H6BrF3O Boiling Point : -
Linear Structure Formula :- InChI Key :PHWPRSZULISLMK-UHFFFAOYSA-N
M.W :255.03 Pubchem ID :11219024
Synonyms :

Calculated chemistry of [ 76911-73-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.27
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 3.98
Log Po/w (MLOGP) : 3.05
Log Po/w (SILICOS-IT) : 3.07
Consensus Log Po/w : 3.0

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.44
Solubility : 0.0928 mg/ml ; 0.000364 mol/l
Class : Soluble
Log S (Ali) : -2.95
Solubility : 0.283 mg/ml ; 0.00111 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.062 mg/ml ; 0.000243 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.67

Safety of [ 76911-73-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Tags: 76911-73-4 synthesis path| 76911-73-4 SDS| 76911-73-4 COA| 76911-73-4 purity| 76911-73-4 application| 76911-73-4 NMR| 76911-73-4 COA| 76911-73-4 structure

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