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

• ChemBase ID: 95387
• Molecular Formular: C12H14Cl2FNO
• Molecular Mass: 278.1500632
• Monoisotopic Mass: 277.04364765
• SMILES: N(C(=O)C(CCl)(C)C)Cc1cc(c(cc1)F)Cl
• Canonical SMILES: ClCC(C(=O)NCc1ccc(c(c1)Cl)F)(C)C
• InChI: InChI=1S/C12H14Cl2FNO/c1-12(2,7-13)11(17)16-6-8-3-4-10(15)9(14)5-8/h3-5H,6-7H2,1-2H3,(H,16,17)
• InChIKey: QWIGZCVPUXJGIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00108263
• PubChem SID: 162082036
• PubChem CID: 2779685

CALCULATED PROPERTIES

• Acid pKa: 12.421626
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5379646
• LogD (pH = 7.4): 3.537961
• Log P: 3.5379646
• Molar Refractivity: 67.5245 cm^3
• Polarizability: 26.057749 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true