373-88-6|2,2,2-Trifluoroethanamine hydrochloride

Introduction

CAS No. :	373-88-6	MDL No. :	MFCD00012875
Formula :	C2H5ClF3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZTUJDPKOHPKRMO-UHFFFAOYSA-N
M.W :	135.52	Pubchem ID :	9772
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 :	21.59
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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	7.29 mg/ml ; 0.0538 mol/l
Class :	Very soluble
Log S (Ali) :	-1.18
Solubility :	9.02 mg/ml ; 0.0666 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.73
Solubility :	25.2 mg/ml ; 0.186 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P280-P337+P313-P302+P352+P312-P304+P340+P312	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319	Packing Group:	N/A
GHS Pictogram:

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