3-Fluoro-5-(trifluoromethyl)phenylacetonitrile

Introduction

CAS No. :	239087-12-8	MDL No. :	MFCD00061181
Formula :	C9H5F4N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HKCQBEWZJZKBQM-UHFFFAOYSA-N
M.W :	203.14	Pubchem ID :	2737601
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.92
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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	4.48
Log Po/w (MLOGP) :	3.23
Log Po/w (SILICOS-IT) :	3.59
Consensus Log Po/w :	3.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.257 mg/ml ; 0.00127 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.399 mg/ml ; 0.00196 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.06
Solubility :	0.0177 mg/ml ; 0.0000873 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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

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