2-Iodo-5-(trifluoromethyl)aniline

Introduction

CAS No. :	105202-02-6	MDL No. :	MFCD04972658
Formula :	C7H5F3IN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KJTQOUZTJKNWGK-UHFFFAOYSA-N
M.W :	287.02	Pubchem ID :	13571938
Synonyms :		Chemical Name :	2-Iodo-5-(trifluoromethyl)aniline

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.57
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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	4.05
Log Po/w (MLOGP) :	3.44
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0607 mg/ml ; 0.000211 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.299 mg/ml ; 0.00104 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.0388 mg/ml ; 0.000135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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