2,2-difluoro-2-phenylacetamide

• ChemBase ID: 100832
• Molecular Formular: C8H7F2NO
• Molecular Mass: 171.1440864
• Monoisotopic Mass: 171.04957029
• SMILES: O=C(C(c1ccccc1)(F)F)N
• Canonical SMILES: NC(=O)C(c1ccccc1)(F)F
• InChI: InChI=1S/C8H7F2NO/c9-8(10,7(11)12)6-4-2-1-3-5-6/h1-5H,(H2,11,12)
• InChIKey: QASPDCZPPDUIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-phenylacetamide
• IUPAC Traditional name: 2,2-difluoro-2-phenylacetamide
• Synonyms: 2,2-Difluoro-2-phenylacetamide 97%; 2,2-Difluoro-2-phenyl-acetamide

Database IDs

• CAS Number: 383-19-7
• MDL Number: MFCD00183287
• PubChem SID: 162086685
• PubChem CID: 269656

CALCULATED PROPERTIES

• Acid pKa: 10.278787
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5720663
• LogD (pH = 7.4): 1.5725714
• Log P: 1.5720599
• Molar Refractivity: 39.3066 cm^3
• Polarizability: 14.75122 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-115°C; 116 - 118°C
• Hydrophobicity(logP): 1.3

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%