Butyl(2,2,2-trifluoroethyl)amine hydrochloride

Introduction

CAS No. :	1170296-36-2	MDL No. :	MFCD11099658
Formula :	C6H13ClF3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FMLMUMIQZZHYNX-UHFFFAOYSA-N
M.W :	191.62	Pubchem ID :	43810698
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.91
TPSA :	12.03 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) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	4.0
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.524 mg/ml ; 0.00274 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.255 mg/ml ; 0.00133 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.297 mg/ml ; 0.00155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.17

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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