2,3,4-Trifluoroaniline

Introduction

CAS No. :	3862-73-5	MDL No. :	MFCD00011737
Formula :	C6H4F3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WRDGNXCXTDDYBZ-UHFFFAOYSA-N
M.W :	147.10	Pubchem ID :	77468
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.72
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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.0 mg/ml ; 0.00682 mol/l
Class :	Soluble
Log S (Ali) :	-1.7
Solubility :	2.96 mg/ml ; 0.0202 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.205 mg/ml ; 0.0014 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Danger	Class:	9
Precautionary Statements:	P210-P260-P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P314-P332+P313-P370+P378-P391-P403+P235-P501	UN#:	3082
Hazard Statements:	H227-H302+H312-H315-H318-H373-H411	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine