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N-(2-Bromo-4-(trifluoromethoxy)phenyl)acetamide

N-(2-Bromo-4-(trifluoromethoxy)phenyl)acetamide

CAS No. :131395-29-4MDL No. :MFCD00126677Formula :C9H7BrF3NO2Boiling Point :-Linear Structure Formula :-InChI Key :ZTFDD

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CAS No. :131395-29-4 Brand :Qitai
Formula :C9H7BrF3NO2 M.W :298.06

Introduction

CAS No. :131395-29-4 MDL No. :MFCD00126677
Formula : C9H7BrF3NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZTFDDTDGNZYFAA-UHFFFAOYSA-N
M.W : 298.06 Pubchem ID :2740616
Synonyms :

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.14
TPSA : 38.33 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 3.23
Log Po/w (WLOGP) : 4.38
Log Po/w (MLOGP) : 2.38
Log Po/w (SILICOS-IT) : 2.7
Consensus Log Po/w : 3.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.74
Solubility : 0.0547 mg/ml ; 0.000184 mol/l
Class : Soluble
Log S (Ali) : -3.71
Solubility : 0.0584 mg/ml ; 0.000196 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.25
Solubility : 0.0166 mg/ml ; 0.0000557 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.65
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: