3-(Trifluoromethyl)phenylacetonitrile

Introduction

CAS No. :	2338-76-3	MDL No. :	MFCD00001913
Formula :	C9H6F3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JOIYKSLWXLFGGR-UHFFFAOYSA-N
M.W :	185.15	Pubchem ID :	75360
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.97
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) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	3.92
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.208 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.215 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0311 mg/ml ; 0.000168 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H302+H312+H332-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine