N-{2-[(2-amino-6-chlorophenyl)amino]ethyl}-3-chloro-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 100004
• Molecular Formular: C14H13Cl2F3N4
• Molecular Mass: 365.1810296
• Monoisotopic Mass: 364.04693646
• SMILES: Nc1cccc(c1NCCNc1c(cc(cn1)C(F)(F)F)Cl)Cl
• Canonical SMILES: Clc1cc(cnc1NCCNc1c(N)cccc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H13Cl2F3N4/c15-9-2-1-3-11(20)12(9)21-4-5-22-13-10(16)6-8(7-23-13)14(17,18)19/h1-3,6-7,21H,4-5,20H2,(H,22,23)
• InChIKey: VCRMTOLMXQCUEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-amino-6-chlorophenyl)amino]ethyl}-3-chloro-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: N-{2-[(2-amino-6-chlorophenyl)amino]ethyl}-3-chloro-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: 1-(2-Amino-6-chlorophenylamino)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-ylamino]ethane

Database IDs

• MDL Number: MFCD00793021
• PubChem SID: 162086256
• PubChem CID: 2773484

CALCULATED PROPERTIES

• Acid pKa: 18.407644
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3391094
• LogD (pH = 7.4): 3.3541267
• Log P: 3.3543198
• Molar Refractivity: 88.9749 cm^3
• Polarizability: 31.14591 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76°C

Safety Information

• Storage Warning: Irritant