2,4,6-Trifluoroaniline

Introduction

CAS No. :	363-81-5	MDL No. :	MFCD00007650
Formula :	C6H4F3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BJSVKBGQDHUBHZ-UHFFFAOYSA-N
M.W :	147.10	Pubchem ID :	67765
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.72
TPSA :	26.02 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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.0 mg/ml ; 0.00682 mol/l
Class :	Soluble
Log S (Ali) :	-1.7
Solubility :	2.96 mg/ml ; 0.0202 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.205 mg/ml ; 0.0014 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8,4.1
Precautionary Statements:	P210-P261-P280-P305+P351+P338	UN#:	2921
Hazard Statements:	H228-H302+H312-H315-H318-H335	Packing Group:	Ⅱ
GHS Pictogram:

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