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

• ChemBase ID: 39759
• Molecular Formular: C14H14Cl3F3N4
• Molecular Mass: 401.6419696
• Monoisotopic Mass: 400.02361417
• SMILES: c1(cc(c(nc1)NCCNc1c(cc(cc1)Cl)N)Cl)C(F)(F)F.Cl
• Canonical SMILES: Clc1ccc(c(c1)N)NCCNc1ncc(cc1Cl)C(F)(F)F.Cl
• 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

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00793025
• PubChem SID: 161003066
• PubChem CID: 24213719

CALCULATED PROPERTIES

• Acid pKa: 18.407696
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3103137
• LogD (pH = 7.4): 3.3537447
• Log P: 3.3543198
• Molar Refractivity: 88.9749 cm^3
• Polarizability: 31.132107 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 208 °C; 205-208°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%