2,4,5-Trifluorobenzylamine

Introduction

CAS No. :	168644-93-7	MDL No. :	MFCD00236316
Formula :	C7H6F3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BLJQJQNRXILVTA-UHFFFAOYSA-N
M.W :	161.12	Pubchem ID :	2777044
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.99
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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	2.24 mg/ml ; 0.0139 mol/l
Class :	Very soluble
Log S (Ali) :	-1.22
Solubility :	9.75 mg/ml ; 0.0605 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.0865 mg/ml ; 0.000537 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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