3,3,3-trifluoro-2-oxopropanamide

• ChemBase ID: 97408
• Molecular Formular: C3H2F3NO2
• Molecular Mass: 141.0486896
• Monoisotopic Mass: 141.00376297
• SMILES: NC(=O)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)C(=O)N
• InChI: InChI=1S/C3H2F3NO2/c4-3(5,6)1(8)2(7)9/h(H2,7,9)
• InChIKey: CHPNOFQSSFZEBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-oxopropanamide
• IUPAC Traditional name: 3,3,3-trifluoro-2-oxopropanamide
• Synonyms: Trifluoropyruvyl amide; Trifluoropyruvamide

Database IDs

• MDL Number: MFCD04038369
• PubChem SID: 162084015
• PubChem CID: 2782442

CALCULATED PROPERTIES

• Acid pKa: 7.2047215
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.39869872
• LogD (pH = 7.4): 0.58018076
• Log P: 0.39125997
• Molar Refractivity: 20.8221 cm^3
• Polarizability: 7.6657944 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: none°C

Safety Information

• Storage Warning: Irritant