1,1,1-Trifluoropropan-2-amine hydrochloride

Introduction

CAS No. :	2968-32-3	MDL No. :	MFCD04972986
Formula :	C3H7ClF3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLVCERQEOKPRTG-UHFFFAOYSA-N
M.W :	149.54	Pubchem ID :	18364314
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.4
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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	1.34

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	2.8 mg/ml ; 0.0187 mol/l
Class :	Very soluble
Log S (Ali) :	-1.79
Solubility :	2.43 mg/ml ; 0.0163 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.79
Solubility :	24.5 mg/ml ; 0.164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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