difluoropropanediamide

• ChemBase ID: 95060
• Molecular Formular: C3H4F2N2O2
• Molecular Mass: 138.0728664
• Monoisotopic Mass: 138.02408382
• SMILES: FC(C(=O)N)(C(=O)N)F
• Canonical SMILES: NC(=O)C(C(=O)N)(F)F
• InChI: InChI=1S/C3H4F2N2O2/c4-3(5,1(6)8)2(7)9/h(H2,6,8)(H2,7,9)
• InChIKey: JOAFJXFAASLOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: difluoropropanediamide
• IUPAC Traditional name: difluoropropanediamide
• Synonyms: 2,2-Difluoromalonamide 90%

Database IDs

• CAS Number: 425-99-0
• MDL Number: MFCD00042249
• PubChem SID: 162081711
• PubChem CID: 260650

CALCULATED PROPERTIES

• Acid pKa: 9.326853
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1769364
• LogD (pH = 7.4): -1.1724426
• Log P: -1.1769941
• Molar Refractivity: 22.751 cm^3
• Polarizability: 8.754006 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-207°C

Safety Information

• Storage Warning: Irritant