4,5,6-trifluoro-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 121207
• Molecular Formular: C8H2F3NO2
• Molecular Mass: 201.1021896
• Monoisotopic Mass: 201.00376297
• SMILES: c12c(c(c(cc1NC(=O)C2=O)F)F)F
• Canonical SMILES: O=C1Nc2c(C1=O)c(F)c(c(c2)F)F
• InChI: InChI=1S/C8H2F3NO2/c9-2-1-3-4(6(11)5(2)10)7(13)8(14)12-3/h1H,(H,12,13,14)
• InChIKey: QWDKZDRPORBMKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6-trifluoro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 4,5,6-trifluoro-1H-indole-2,3-dione
• Synonyms: 4,5,6-trifluoroindoline-2,3-dione; 4,5,6-TRIFLUOROISATIN

Database IDs

• CAS Number: 749240-64-0
• PubChem SID: 162215560
• PubChem CID: 46835392

CALCULATED PROPERTIES

• Acid pKa: 8.657615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0293624
• LogD (pH = 7.4): 2.0074852
• Log P: 2.0296493
• Molar Refractivity: 41.1242 cm^3
• Polarizability: 14.093187 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%