2-chloro-2,3,3,3-tetrafluoropropanamide

• ChemBase ID: 97523
• Molecular Formular: C3H2ClF4NO
• Molecular Mass: 179.5006928
• Monoisotopic Mass: 178.97610425
• SMILES: NC(=O)C(C(F)(F)F)(F)Cl
• Canonical SMILES: NC(=O)C(C(F)(F)F)(Cl)F
• InChI: InChI=1S/C3H2ClF4NO/c4-2(5,1(9)10)3(6,7)8/h(H2,9,10)
• InChIKey: UMFJSFJYSGJYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2,3,3,3-tetrafluoropropanamide
• IUPAC Traditional name: 2-chloro-2,3,3,3-tetrafluoropropanamide
• Synonyms: 2-Chlorotetrafluoropropanamide

Database IDs

• CAS Number: 6066-47-3
• MDL Number: MFCD00155711
• PubChem SID: 162084130
• PubChem CID: 2782493

CALCULATED PROPERTIES

• Acid pKa: 5.4773183
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3998512
• LogD (pH = 7.4): 1.5107405
• Log P: 1.2361102
• Molar Refractivity: 25.0626 cm^3
• Polarizability: 9.45297 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-87.5°C

Safety Information

• Storage Warning: Irritant