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

• ChemBase ID: 50024
• Molecular Formular: C13H10ClF3N2O
• Molecular Mass: 302.6795096
• Monoisotopic Mass: 302.04337529
• SMILES: C(c1cc(c(nc1)Nc1ccc(cc1)OC)Cl)(F)(F)F
• Canonical SMILES: COc1ccc(cc1)Nc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C13H10ClF3N2O/c1-20-10-4-2-9(3-5-10)19-12-11(14)6-8(7-18-12)13(15,16)17/h2-7H,1H3,(H,18,19)
• InChIKey: ZVXVDTMDSHMUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562836
• PubChem SID: 162054787
• PubChem CID: 53409741

CALCULATED PROPERTIES

• Acid pKa: 15.848986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.11373
• LogD (pH = 7.4): 4.114173
• Log P: 4.1141787
• Molar Refractivity: 69.9425 cm^3
• Polarizability: 25.765562 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false