4-Bromo-N,N-dimethyl-3-(trifluoromethyl)aniline

Introduction

CAS No. :	51332-24-2	MDL No. :	MFCD00219439
Formula :	C9H9BrF3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DBSFECXQLNDZAX-UHFFFAOYSA-N
M.W :	268.07	Pubchem ID :	688191
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.35
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	3.62
Log Po/w (WLOGP) :	4.69
Log Po/w (MLOGP) :	3.87
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	3.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0289 mg/ml ; 0.000108 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.113 mg/ml ; 0.000421 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0151 mg/ml ; 0.0000565 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

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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