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

General Information

Structure

Molecular Formula

C₁₅H₁₃ClF₆N₄

Molecular Mass

398.7339392

Exact Mass

398.07329344

Charge

InChI

InChI=1S/C15H13ClF6N4/c16-10-5-9(15(20,21)22)7-26-13(10)25-4-3-24-12-2-1-8(6-11(12)23)14(17,18)19/h1-2,5-7,24H,3-4,23H2,(H,25,26)

InChIKey

XIQLRNWPEGTPPT-UHFFFAOYSA-N

Canonic Smiles

Nc1cc(ccc1NCCNc1ncc(cc1Cl)C(F)(F)F)C(F)(F)F

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

18.407696

H Acceptors

H Donor

LogD (pH = 5.5)

3.569817

LogD (pH = 7.4)

3.6273494

Log P

3.6281238

Molar Refractivity

90.1438

Polarizability

30.636068

Polar Surface Area

62.97

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

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

IUPAC Traditional name

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

Synonyms

N~1~-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl ]amino}ethyl)-4-(trifluoromethyl)-1,2-benzenediami1-[3-Chloro-5-(trifluoromethyl)pyridin-2-ylamino]-2-[2-amino-4-(trifluoromethyl)anilino]ethane 97%N~1~-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-4-(trifluoromethyl)-1,2-benzenediamine

Names and Identifiers

Registration numbers

PubChem CID

2773866

MDL Number

MFCD00793113

PubChem SID

162047355

Registration numbers