3,3,3-trifluoro-2-oxopropanamide hydrate

• ChemBase ID: 99224
• Molecular Formular: C3H4F3NO3
• Molecular Mass: 159.0639696
• Monoisotopic Mass: 159.01432765
• SMILES: FC(C(=O)C(=O)N)(F)F.O
• Canonical SMILES: O=C(C(F)(F)F)C(=O)N.O
• InChI: InChI=1S/C3H2F3NO2.H2O/c4-3(5,6)1(8)2(7)9;/h(H2,7,9);1H2
• InChIKey: QPNRUCQPIMAEMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-oxopropanamide hydrate
• IUPAC Traditional name: 3,3,3-trifluoro-2-oxopropanamide hydrate
• Synonyms: Trifluoropyruvamide hydrate; 2-Oxo-3,3,3-trifluoropropanamide hydrate

Database IDs

• PubChem SID: 162105251
• PubChem CID: 45075649

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

• Melting Point: 118-119°C
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant