2,2-difluoropropanamide

• ChemBase ID: 94054
• Molecular Formular: C3H5F2NO
• Molecular Mass: 109.0747064
• Monoisotopic Mass: 109.03392023
• SMILES: NC(=O)C(F)(F)C
• Canonical SMILES: NC(=O)C(F)(F)C
• InChI: InChI=1S/C3H5F2NO/c1-3(4,5)2(6)7/h1H3,(H2,6,7)
• InChIKey: XJGBNZRVGOENRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoropropanamide
• IUPAC Traditional name: 2,2-difluoropropanamide
• Synonyms: 2,2-Difluoropropionamide 97%

Database IDs

• CAS Number: 49781-48-8
• MDL Number: MFCD07780126
• PubChem SID: 162080709
• PubChem CID: 21639910

CALCULATED PROPERTIES

• Acid pKa: 9.921417
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.13864277
• LogD (pH = 7.4): -0.13749565
• Log P: -0.13865745
• Molar Refractivity: 19.6082 cm^3
• Polarizability: 7.31539 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67°C