4-Bromo-2-(trifluoromethoxy)aniline

Introduction

CAS No. :	175278-09-8	MDL No. :	MFCD00179338
Formula :	C7H5BrF3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QVILSWLYJYMGRN-UHFFFAOYSA-N
M.W :	256.02	Pubchem ID :	737382
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.23
TPSA :	35.25 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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	4.2
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.0649 mg/ml ; 0.000253 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0775 mg/ml ; 0.000303 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.077 mg/ml ; 0.000301 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.74

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310	UN#:	2810
Hazard Statements:	H301-H317-H412	Packing Group:	Ⅲ
GHS Pictogram:

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