2,3,4,5-Tetrafluoroaniline

Introduction

CAS No. :	5580-80-3	MDL No. :	MFCD00025153
Formula :	C6H3F4N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BEECAQIHCYTZHC-UHFFFAOYSA-N
M.W :	165.09	Pubchem ID :	21757
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.68
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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	3.21
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.705 mg/ml ; 0.00427 mol/l
Class :	Soluble
Log S (Ali) :	-1.91
Solubility :	2.01 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.118 mg/ml ; 0.000713 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P301+P310-P305+P351+P338	UN#:	2810
Hazard Statements:	H226-H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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