2-(Trifluoromethyl)benzamide

Introduction

CAS No. :	360-64-5	MDL No. :	MFCD00014798
Formula :	C8H6F3NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QBAYIBZITZBSFO-UHFFFAOYSA-N
M.W :	189.14	Pubchem ID :	67759
Synonyms :		Chemical Name :	2-(Trifluoromethyl)benzamide

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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	4.23 mg/ml ; 0.0224 mol/l
Class :	Very soluble
Log S (Ali) :	-1.16
Solubility :	13.0 mg/ml ; 0.0689 mol/l
Class :	Very 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 :	1.1

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

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