3-chloro-N-[(2,4-difluorophenyl)methyl]-2,2-dimethylpropanamide

• ChemBase ID: 95389
• Molecular Formular: C12H14ClF2NO
• Molecular Mass: 261.6954664
• Monoisotopic Mass: 261.07319819
• SMILES: N(C(=O)C(CCl)(C)C)Cc1c(cc(cc1)F)F
• Canonical SMILES: ClCC(C(=O)NCc1ccc(cc1F)F)(C)C
• InChI: InChI=1S/C12H14ClF2NO/c1-12(2,7-13)11(17)16-6-8-3-4-9(14)5-10(8)15/h3-5H,6-7H2,1-2H3,(H,16,17)
• InChIKey: SPMBDIQWBZYDKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[(2,4-difluorophenyl)methyl]-2,2-dimethylpropanamide
• IUPAC Traditional name: 3-chloro-N-[(2,4-difluorophenyl)methyl]-2,2-dimethylpropanamide
• Synonyms: N1-(2,4-difluorobenzyl)-3-chloro-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD00108265
• PubChem SID: 162082038
• PubChem CID: 2779689

CALCULATED PROPERTIES

• Acid pKa: 12.397839
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0766218
• LogD (pH = 7.4): 3.076618
• Log P: 3.0766218
• Molar Refractivity: 62.9361 cm^3
• Polarizability: 23.866499 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true