2-(4-chlorophenyl)-2,2-difluoroacetamide

• ChemBase ID: 285452
• Molecular Formular: C8H6ClF2NO
• Molecular Mass: 205.5891464
• Monoisotopic Mass: 205.01059794
• SMILES: C(C(=O)N)(c1ccc(cc1)Cl)(F)F
• Canonical SMILES: NC(=O)C(c1ccc(cc1)Cl)(F)F
• InChI: InChI=1S/C8H6ClF2NO/c9-6-3-1-5(2-4-6)8(10,11)7(12)13/h1-4H,(H2,12,13)
• InChIKey: SHLWQHZATMGNPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2,2-difluoroacetamide
• IUPAC Traditional name: 2-(4-chlorophenyl)-2,2-difluoroacetamide
• Synonyms: 2-(4-chlorophenyl)-2,2-difluoroacetamide

Database IDs

• MDL Number: MFCD21602523
• PubChem SID: 180670983
• PubChem CID: 73994684

CALCULATED PROPERTIES

• Acid pKa: 9.312963
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1761642
• LogD (pH = 7.4): 2.180759
• Log P: 2.1761045
• Molar Refractivity: 44.1114 cm^3
• Polarizability: 16.73013 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.013

Product Information

• Purity: 95%