3-chloro-N-[(2-fluorophenyl)methyl]-2,2-dimethylpropanamide

• ChemBase ID: 95386
• Molecular Formular: C12H15ClFNO
• Molecular Mass: 243.7050032
• Monoisotopic Mass: 243.08262001
• SMILES: N(C(=O)C(CCl)(C)C)Cc1c(cccc1)F
• Canonical SMILES: ClCC(C(=O)NCc1ccccc1F)(C)C
• InChI: InChI=1S/C12H15ClFNO/c1-12(2,8-13)11(16)15-7-9-5-3-4-6-10(9)14/h3-6H,7-8H2,1-2H3,(H,15,16)
• InChIKey: MLBXAUSLTIZZIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[(2-fluorophenyl)methyl]-2,2-dimethylpropanamide
• IUPAC Traditional name: 3-chloro-N-[(2-fluorophenyl)methyl]-2,2-dimethylpropanamide
• Synonyms: N1-(2-fluorobenzyl)-3-chloro-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD00275174
• PubChem SID: 162082035
• PubChem CID: 2779683

CALCULATED PROPERTIES

• Acid pKa: 13.23034
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.93392
• LogD (pH = 7.4): 2.9339194
• Log P: 2.93392
• Molar Refractivity: 62.7197 cm^3
• Polarizability: 24.09938 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true