3-Fluoro-4-(trifluoromethyl)aniline

Introduction

CAS No. :	69411-68-3	MDL No. :	MFCD00190120
Formula :	C7H5F4N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CRRVZRDISHOQQL-UHFFFAOYSA-N
M.W :	179.12	Pubchem ID :	2735914
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.81
TPSA :	26.02 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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	4.01
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.392 mg/ml ; 0.00219 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.694 mg/ml ; 0.00388 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.112 mg/ml ; 0.000628 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P312	UN#:	2811
Hazard Statements:	H302-H311-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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