6,7-difluoro-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 269123
• Molecular Formular: C8H3F2NO2
• Molecular Mass: 183.1117264
• Monoisotopic Mass: 183.01318478
• SMILES: c12NC(=O)C(=O)c1ccc(c2F)F
• Canonical SMILES: O=C1C(=O)Nc2c1ccc(c2F)F
• InChI: InChI=1S/C8H3F2NO2/c9-4-2-1-3-6(5(4)10)11-8(13)7(3)12/h1-2H,(H,11,12,13)
• InChIKey: FFHXSUOLKDGHLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-difluoro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 6,7-difluoro-1H-indole-2,3-dione
• Synonyms: 6,7-difluoro-2,3-dihydro-1H-indole-2,3-dione; 6,7-DIFLUOROINDOLINE-2,3-DIONE

Database IDs

• CAS Number: 158580-95-1
• MDL Number: MFCD09743509
• PubChem SID: 164325033
• PubChem CID: 22274399

CALCULATED PROPERTIES

• Acid pKa: 7.8955646
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8852912
• LogD (pH = 7.4): 1.7734051
• Log P: 1.8869474
• Molar Refractivity: 40.9078 cm^3
• Polarizability: 14.173431 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.044

Product Information

• Purity: 95%; 98%