3-Fluoro-2-(trifluoromethyl)benzonitrile

Introduction

CAS No. :	261951-81-9	MDL No. :	MFCD01631566
Formula :	C8H3F4N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZLFIVXFFYDWCNG-UHFFFAOYSA-N
M.W :	189.11	Pubchem ID :	2774783
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.12
TPSA :	23.79 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) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	4.29
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	2.97

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.215 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.314 mg/ml ; 0.00166 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0422 mg/ml ; 0.000223 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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

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