2,6-Bis(trifluoromethyl)aniline

Introduction

CAS No. :	313-13-3	MDL No. :	MFCD01313162
Formula :	C8H5F6N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KEYVECAMLDRXSJ-UHFFFAOYSA-N
M.W :	229.12	Pubchem ID :	7006578
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.85
TPSA :	26.02 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) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	5.62
Log Po/w (MLOGP) :	3.59
Log Po/w (SILICOS-IT) :	3.2
Consensus Log Po/w :	3.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.109 mg/ml ; 0.000478 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.138 mg/ml ; 0.000601 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.82
Solubility :	0.0348 mg/ml ; 0.000152 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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