N-(4-chlorophenyl)-2,2-dimethylpropanamide

• ChemBase ID: 75333
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: Clc1ccc(cc1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C11H14ClNO/c1-11(2,3)10(14)13-9-6-4-8(12)5-7-9/h4-7H,1-3H3,(H,13,14)
• InChIKey: IZISMXMXCLUHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(4-chlorophenyl)-2,2-dimethylpropanamide
• Synonyms: N-Pivaloyl-p-chloroaniline

Database IDs

• CAS Number: 65854-91-3
• MDL Number: MFCD00095895
• PubChem SID: 162040251
• PubChem CID: 182511

CALCULATED PROPERTIES

• Acid pKa: 13.863574
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6145372
• LogD (pH = 7.4): 3.6145372
• Log P: 3.6145372
• Molar Refractivity: 59.4282 cm^3
• Polarizability: 22.592144 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true