2,4-Difluoro-5-(trifluoromethyl)aniline

Introduction

CAS No. :	261944-56-3	MDL No. :	MFCD01631613
Formula :	C7H4F5N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FFQALBCXGPYQGT-UHFFFAOYSA-N
M.W :	197.11	Pubchem ID :	2737649
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.76
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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	4.57
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.248 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.42 mg/ml ; 0.00213 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.0641 mg/ml ; 0.000325 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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