N-[3,5-bis(trifluoromethyl)phenyl]-6-chlorohexanamide

• ChemBase ID: 95634
• Molecular Formular: C14H14ClF6NO
• Molecular Mass: 361.7104792
• Monoisotopic Mass: 361.06681107
• SMILES: N(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)CCCCCCl
• Canonical SMILES: ClCCCCCC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H14ClF6NO/c15-5-3-1-2-4-12(23)22-11-7-9(13(16,17)18)6-10(8-11)14(19,20)21/h6-8H,1-5H2,(H,22,23)
• InChIKey: ZBGLSPIKZWUBCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3,5-bis(trifluoromethyl)phenyl]-6-chlorohexanamide
• IUPAC Traditional name: N-[3,5-bis(trifluoromethyl)phenyl]-6-chlorohexanamide
• Synonyms: N1-[3,5-di(trifluoromethyl)phenyl]-6-chlorohexanamide

Database IDs

• MDL Number: MFCD00120701
• PubChem SID: 162082283
• PubChem CID: 2780144

CALCULATED PROPERTIES

• Acid pKa: 13.711326
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.9188085
• LogD (pH = 7.4): 4.918808
• Log P: 4.9188085
• Molar Refractivity: 76.278 cm^3
• Polarizability: 27.077393 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true