4-Chloro-N~1~-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-amino}ethyl)-1,2-benzenediamine hydrochloride|4-chloro-1-N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)benzene-1,2-diamine ...

General Information

Structure

Molecular Formula

C₁₄H₁₄Cl₃F₃N₄

Molecular Mass

401.6419696

Exact Mass

400.02361417

Charge

InChI

InChI=1S/C14H13Cl2F3N4.ClH/c15-9-1-2-12(11(20)6-9)21-3-4-22-13-10(16)5-8(7-23-13)14(17,18)19;/h1-2,5-7,21H,3-4,20H2,(H,22,23);1H

InChIKey

ALPICGVUHAUDNE-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc(c(c1)N)NCCNc1ncc(cc1Cl)C(F)(F)F.Cl

Isomeric Smiles

c1(cc(c(nc1)NCCNc1c(cc(cc1)Cl)N)Cl)C(F)(F)F.Cl

Calculated Properties

JChem

Acid pKa

18.407696

H Acceptors

H Donor

LogD (pH = 5.5)

3.3103137

LogD (pH = 7.4)

3.3537447

Log P

3.3543198

Molar Refractivity

88.9749

Polarizability

31.132107

Polar Surface Area

62.97

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-Chloro-N~1~-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-amino}ethyl)-1,2-benzenediamine hydrochloride4-chloro-N~1~-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-1,2-benzenediamine hydrochloride1-(2-Amino-4-chlorophenylamino)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-ylamino]ethane hydrochloride

IUPAC Traditional name

4-chloro-1-N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)benzene-1,2-diamine hydrochloride N-{2-[(2-amino-4-chlorophenyl)amino]ethyl}-3-chloro-5-(trifluoromethyl)pyridin-2-amine hydrochloride

IUPAC name

Names and Identifiers

Registration numbers

PubChem CID

24213719

PubChem SID

161003066

MDL Number

MFCD00793025

Registration numbers

Properties

Physical Property