3-chloro-N-(4-methylphenyl)-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 49869
• Molecular Formular: C13H10ClF3N2
• Molecular Mass: 286.6801096
• Monoisotopic Mass: 286.04846067
• SMILES: C(c1cc(c(nc1)Nc1ccc(cc1)C)Cl)(F)(F)F
• Canonical SMILES: Cc1ccc(cc1)Nc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C13H10ClF3N2/c1-8-2-4-10(5-3-8)19-12-11(14)6-9(7-18-12)13(15,16)17/h2-7H,1H3,(H,18,19)
• InChIKey: VVWRIUITQXKKLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(4-methylphenyl)-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3-chloro-N-(4-methylphenyl)-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: 3-Chloro-N-(4-methylphenyl)-5-(trifluoromethyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD13562738
• PubChem SID: 162054632
• PubChem CID: 53409742

CALCULATED PROPERTIES

• Acid pKa: 15.730982
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7848253
• LogD (pH = 7.4): 4.7852654
• Log P: 4.785271
• Molar Refractivity: 68.5205 cm^3
• Polarizability: 24.94184 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false