(3,5-Bis(trifluoromethyl)phenyl)methanamine

Introduction

CAS No. :	85068-29-7	MDL No. :	MFCD00009909
Formula :	C9H7F6N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DHVHORCFFOSRBP-UHFFFAOYSA-N
M.W :	243.15	Pubchem ID :	521099
Synonyms :		Chemical Name :	(3,5-Bis(trifluoromethyl)phenyl)methanamine

Physicochemical Properties

Num. heavy atoms :	16
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 :	44.12
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	5.34
Log Po/w (MLOGP) :	3.6
Log Po/w (SILICOS-IT) :	3.55
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.225 mg/ml ; 0.000926 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.439 mg/ml ; 0.0018 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.22
Solubility :	0.0146 mg/ml ; 0.00006 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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