(R)-2,2,2-Trifluoro-1-(3-(trifluoromethyl)phenyl)ethanamine hydrochloride

Introduction

CAS No. :	1391469-75-2	MDL No. :	MFCD12757350
Formula :	C9H8ClF6N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XFJJZYCPEXYDHF-OGFXRTJISA-N
M.W :	279.61	Pubchem ID :	74889966
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.08
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.61
Log Po/w (WLOGP) :	6.16
Log Po/w (MLOGP) :	3.6
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	3.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.91
Solubility :	0.0343 mg/ml ; 0.000123 mol/l
Class :	Soluble
Log S (Ali) :	-3.84
Solubility :	0.0401 mg/ml ; 0.000143 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.0381 mg/ml ; 0.000136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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