2-(2,3,4-Trifluorophenyl)acetonitrile

Introduction

CAS No. :	243666-13-9	MDL No. :	MFCD00061234
Formula :	C8H4F3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BHGADPADDLWFSR-UHFFFAOYSA-N
M.W :	171.12	Pubchem ID :	2777954
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.84
TPSA :	23.79 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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	3.39
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.698 mg/ml ; 0.00408 mol/l
Class :	Soluble
Log S (Ali) :	-2.0
Solubility :	1.7 mg/ml ; 0.00996 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0325 mg/ml ; 0.00019 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P310-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H319-H332	Packing Group:
GHS Pictogram:

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