N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-3-chloro-2,2-dimethylpropanamide

• ChemBase ID: 95388
• Molecular Formular: C14H14ClF6NO
• Molecular Mass: 361.7104792
• Monoisotopic Mass: 361.06681107
• SMILES: N(C(=O)C(CCl)(C)C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: ClCC(C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C
• InChI: InChI=1S/C14H14ClF6NO/c1-12(2,7-15)11(23)22-6-8-3-9(13(16,17)18)5-10(4-8)14(19,20)21/h3-5H,6-7H2,1-2H3,(H,22,23)
• InChIKey: DEAZCYCPGXXJLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-3-chloro-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-3-chloro-2,2-dimethylpropanamide
• Synonyms: N1-[3,5-di(trifluoromethyl)benzyl]-3-chloro-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD00108264
• PubChem SID: 162082037
• PubChem CID: 2779687

CALCULATED PROPERTIES

• Acid pKa: 10.972788
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5469136
• LogD (pH = 7.4): 4.546812
• Log P: 4.546915
• Molar Refractivity: 74.4507 cm^3
• Polarizability: 27.084795 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true