2-bromo-2,3,3,3-tetrafluoropropanamide

• ChemBase ID: 93068
• Molecular Formular: C3H2BrF4NO
• Molecular Mass: 223.9516928
• Monoisotopic Mass: 222.92558857
• SMILES: NC(=O)C(C(F)(F)F)(F)Br
• Canonical SMILES: NC(=O)C(C(F)(F)F)(Br)F
• InChI: InChI=1S/C3H2BrF4NO/c4-2(5,1(9)10)3(6,7)8/h(H2,9,10)
• InChIKey: LTPBSKMKLDNUOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2,3,3,3-tetrafluoropropanamide
• IUPAC Traditional name: 2-bromo-2,3,3,3-tetrafluoropropanamide
• Synonyms: 2-Bromo-2,3,3,3-tetrafluoropropionamide 97%

Database IDs

• CAS Number: 422-22-0
• MDL Number: MFCD00153719
• PubChem SID: 162079766
• PubChem CID: 2736387

CALCULATED PROPERTIES

• Acid pKa: 5.6384635
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0108103
• LogD (pH = 7.4): 0.708051
• Log P: 1.1494285
• Molar Refractivity: 27.8792 cm^3
• Polarizability: 10.747569 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-90.5°C

Safety Information

• Storage Warning: Irritant