3-(Trifluoromethyl)benzamide

Introduction

CAS No. :	1801-10-1	MDL No. :	MFCD00014802
Formula :	C8H6F3NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XBGXGCOLWCMVOI-UHFFFAOYSA-N
M.W :	189.13	Pubchem ID :	74535
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.54
TPSA :	43.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
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) :	1.4
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.403 mg/ml ; 0.00213 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.272 mg/ml ; 0.00144 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.252 mg/ml ; 0.00133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

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

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