4,5,6,7-tetrafluoro-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 94197
• Molecular Formular: C8HF4NO2
• Molecular Mass: 219.0926528
• Monoisotopic Mass: 218.99434116
• SMILES: N1C(=O)c2c(c(c(c(c2F)F)F)F)C1=O
• Canonical SMILES: O=C1NC(=O)c2c1c(F)c(c(c2F)F)F
• InChI: InChI=1S/C8HF4NO2/c9-3-1-2(8(15)13-7(1)14)4(10)6(12)5(3)11/h(H,13,14,15)
• InChIKey: GXHIOZHDNIONPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrafluoro-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4,5,6,7-tetrafluoro-2H-isoindole-1,3-dione
• Synonyms: 4,5,6,7-Tetrafluoro-1H-isoindole-1,3(2H)-dione; Tetrafluorophthalimide

Database IDs

• MDL Number: MFCD00091519
• PubChem SID: 162080852
• PubChem CID: 5005117

CALCULATED PROPERTIES

• Acid pKa: 6.8425503
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2450486
• LogD (pH = 7.4): 0.61799014
• Log P: 1.2642307
• Molar Refractivity: 40.1804 cm^3
• Polarizability: 13.748651 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant