2,2-dibromo-2-fluoroacetamide

• ChemBase ID: 100472
• Molecular Formular: C2H2Br2FNO
• Molecular Mass: 234.8497832
• Monoisotopic Mass: 232.84871591
• SMILES: NC(=O)C(Br)(Br)F
• Canonical SMILES: NC(=O)C(Br)(Br)F
• InChI: InChI=1S/C2H2Br2FNO/c3-2(4,5)1(6)7/h(H2,6,7)
• InChIKey: QKOMCDMGDPUVMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dibromo-2-fluoroacetamide
• IUPAC Traditional name: 2,2-dibromo-2-fluoroacetamide
• Synonyms: 2,2-Dibromo-2-fluoroacetamide 97%

Database IDs

• CAS Number: 7663-25-4
• MDL Number: MFCD08458108
• PubChem SID: 162086312
• PubChem CID: 20252537

CALCULATED PROPERTIES

• Acid pKa: 7.4158106
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.82078373
• LogD (pH = 7.4): 0.9739694
• Log P: 0.8161592
• Molar Refractivity: 30.7627 cm^3
• Polarizability: 12.037744 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-146°C