1,1,1-Trifluoropropan-2-amine

Introduction

CAS No. :	421-49-8	MDL No. :	MFCD04973020
Formula :	C3H6F3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SNMLKBMPULDPTA-UHFFFAOYSA-N
M.W :	113.08	Pubchem ID :	3783165
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
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 :	19.43
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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	11.4 mg/ml ; 0.1 mol/l
Class :	Very soluble
Log S (Ali) :	-0.96
Solubility :	12.4 mg/ml ; 0.11 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.79
Solubility :	18.6 mg/ml ; 0.164 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P264-P270-P273-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P370+P378-P403+P235-P405-P501	UN#:	2733
Hazard Statements:	H225-H302-H314-H412	Packing Group:	Ⅱ
GHS Pictogram:

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