N-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide

• ChemBase ID: 248858
• Molecular Formular: C12H13ClF3NO
• Molecular Mass: 279.6859296
• Monoisotopic Mass: 279.06377638
• SMILES: c1(C(F)(F)F)c(ccc(NC(=O)C(C)(C)C)c1)Cl
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C12H13ClF3NO/c1-11(2,3)10(18)17-7-4-5-9(13)8(6-7)12(14,15)16/h4-6H,1-3H3,(H,17,18)
• InChIKey: PBVCSEASIYSIDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02073387
• PubChem SID: 164304768
• PubChem CID: 715673

CALCULATED PROPERTIES

• Acid pKa: 13.666166
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.492386
• LogD (pH = 7.4): 4.4923854
• Log P: 4.492386
• Molar Refractivity: 65.4019 cm^3
• Polarizability: 23.8174 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 4.335

Product Information

• Purity: 95%