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

• ChemBase ID: 100002
• Molecular Formular: C15H14Cl2F3N3
• Molecular Mass: 364.1929696
• Monoisotopic Mass: 363.05168748
• SMILES: Clc1ccc(cc1)CNCCNc1c(cc(cn1)C(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(cc1)CNCCNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C15H14Cl2F3N3/c16-12-3-1-10(2-4-12)8-21-5-6-22-14-13(17)7-11(9-23-14)15(18,19)20/h1-4,7,9,21H,5-6,8H2,(H,22,23)
• InChIKey: IHMOAQIHUVXNAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)[(4-chlorophenyl)methyl]amine
• IUPAC Traditional name: (2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)[(4-chlorophenyl)methyl]amine
• Synonyms: 1-(4-Chlorobenzylamino)-2-[3-chloro-5-(trifluoromethyl)pyrid-2-ylamino]ethane 97%

Database IDs

• MDL Number: MFCD00172583
• PubChem SID: 162086481
• PubChem CID: 2773469

CALCULATED PROPERTIES

• Acid pKa: 18.431791
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1969681
• LogD (pH = 7.4): 2.6103625
• Log P: 4.2688165
• Molar Refractivity: 87.3287 cm^3
• Polarizability: 32.123714 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-43°C

Safety Information

• Storage Warning: Irritant