2,3,3,3-tetrafluoropropanamide

• ChemBase ID: 8048
• Molecular Formular: C3H3F4NO
• Molecular Mass: 145.0556328
• Monoisotopic Mass: 145.0150766
• SMILES: C(C(C(=O)N)F)(F)(F)F
• Canonical SMILES: FC(C(F)(F)F)C(=O)N
• InChI: InChI=1S/C3H3F4NO/c4-1(2(8)9)3(5,6)7/h1H,(H2,8,9)
• InChIKey: LBYKCQDGXLJODK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3,3-tetrafluoropropanamide
• IUPAC Traditional name: 2,3,3,3-tetrafluoropropanamide
• Synonyms: 2,3,3,3-Tetrafluoropropionamide 97%; 2,3,3,3-Tetrafluoropropionamide

Database IDs

• CAS Number: 1647-57-0
• MDL Number: MFCD00069119
• PubChem SID: 160971355
• PubChem CID: 2776736

CALCULATED PROPERTIES

• Acid pKa: 6.7789106
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.19109544
• LogD (pH = 7.4): -0.32595044
• Log P: 0.21060793
• Molar Refractivity: 19.6714 cm^3
• Polarizability: 7.4667 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54°C; 59°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%