5-bromo-7-fluoro-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 272936
• Molecular Formular: C8H3BrFNO2
• Molecular Mass: 244.0173232
• Monoisotopic Mass: 242.93311856
• SMILES: c12c(NC(=O)C1=O)c(cc(c2)Br)F
• Canonical SMILES: Brc1cc(F)c2c(c1)C(=O)C(=O)N2
• InChI: InChI=1S/C8H3BrFNO2/c9-3-1-4-6(5(10)2-3)11-8(13)7(4)12/h1-2H,(H,11,12,13)
• InChIKey: YLDKCLPACIIYJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-7-fluoro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-bromo-7-fluoro-1H-indole-2,3-dione
• Synonyms: 5-bromo-7-fluoro-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD06637294
• PubChem SID: 164328846
• PubChem CID: 16785366

CALCULATED PROPERTIES

• Acid pKa: 8.019145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5117514
• LogD (pH = 7.4): 2.4246218
• Log P: 2.512998
• Molar Refractivity: 48.3142 cm^3
• Polarizability: 17.405102 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.834

Product Information

• Purity: 95%