2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)propanamide

• ChemBase ID: 96571
• Molecular Formular: C17H14Cl2F3NO2
• Molecular Mass: 392.1997696
• Monoisotopic Mass: 391.03536871
• SMILES: N(c1ccc(cc1)OC)C(=O)C(Cc1ccc(cc1Cl)C(F)(F)F)Cl
• Canonical SMILES: COc1ccc(cc1)NC(=O)C(Cc1ccc(cc1Cl)C(F)(F)F)Cl
• InChI: InChI=1S/C17H14Cl2F3NO2/c1-25-13-6-4-12(5-7-13)23-16(24)15(19)8-10-2-3-11(9-14(10)18)17(20,21)22/h2-7,9,15H,8H2,1H3,(H,23,24)
• InChIKey: UBPFJIGGYXKDNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)propanamide
• IUPAC Traditional name: 2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)propanamide
• Synonyms: 2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)propanamide

Database IDs

• MDL Number: MFCD01314365
• PubChem SID: 162083220
• PubChem CID: 2781735

CALCULATED PROPERTIES

• Acid pKa: 13.799283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2976127
• LogD (pH = 7.4): 5.297612
• Log P: 5.2976127
• Molar Refractivity: 92.0288 cm^3
• Polarizability: 34.074097 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false