N-{2-[(2-amino-4-chlorophenyl)amino]ethyl}-3-chloro-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 97857
• Molecular Formular: C14H13Cl2F3N4
• Molecular Mass: 365.1810296
• Monoisotopic Mass: 364.04693646
• SMILES: Nc1cc(ccc1NCCNc1c(cc(cn1)C(F)(F)F)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)N)NCCNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H13Cl2F3N4/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)
• InChIKey: JISBMFNWDKLIAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-amino-4-chlorophenyl)amino]ethyl}-3-chloro-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: N-{2-[(2-amino-4-chlorophenyl)amino]ethyl}-3-chloro-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: 2-[3-Chloro-5-(trifluoromethyl)pyridin-2-ylaminoethyl]amino-5-chloroaniline

Database IDs

• MDL Number: MFCD00793024
• PubChem SID: 162084384
• PubChem CID: 2773482

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: 86-88°C

Safety Information

• Storage Warning: Irritant