3,3,4,4-tetrafluoropyrrolidine-2,5-dione

• ChemBase ID: 94146
• Molecular Formular: C4HF4NO2
• Molecular Mass: 171.0498528
• Monoisotopic Mass: 170.99434116
• SMILES: N1C(=O)C(F)(F)C(C1=O)(F)F
• Canonical SMILES: O=C1NC(=O)C(C1(F)F)(F)F
• InChI: InChI=1S/C4HF4NO2/c5-3(6)1(10)9-2(11)4(3,7)8/h(H,9,10,11)
• InChIKey: LHNPDXSWOZFOAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4-tetrafluoropyrrolidine-2,5-dione
• IUPAC Traditional name: 3,3,4,4-tetrafluoropyrrolidine-2,5-dione
• Synonyms: 3,3,4,4-Tetrafluoropyrrolidine-2,5-dione; Tetrafluorosuccinimide

Database IDs

• CAS Number: 377-33-3
• MDL Number: MFCD07784309
• PubChem SID: 162080801
• PubChem CID: 287219

CALCULATED PROPERTIES

• Acid pKa: 2.6624935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3489218
• LogD (pH = 7.4): -1.3997108
• Log P: 0.54254526
• Molar Refractivity: 22.519 cm^3
• Polarizability: 8.817716 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-67°C
• Boiling Point: 176°C

Safety Information

• Storage Warning: Irritant/Flammable