N-Methyl-2-(trifluoromethoxy)aniline

Introduction

CAS No. :	175278-04-3	MDL No. :	MFCD00052334
Formula :	C8H8F3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VMEUCSINSIZDPO-UHFFFAOYSA-N
M.W :	191.15	Pubchem ID :	2775548
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.43
TPSA :	21.26 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) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	2.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.147 mg/ml ; 0.000767 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.119 mg/ml ; 0.000625 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.0654 mg/ml ; 0.000342 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:
Precautionary Statements:	P262-P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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