7-bromo-5,6-difluoro-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 282078
• Molecular Formular: C8H2BrF2NO2
• Molecular Mass: 262.0077864
• Monoisotopic Mass: 260.92369675
• SMILES: c12c(C(=O)C(=O)N1)cc(c(c2Br)F)F
• Canonical SMILES: O=C1Nc2c(C1=O)cc(c(c2Br)F)F
• InChI: InChI=1S/C8H2BrF2NO2/c9-4-5(11)3(10)1-2-6(4)12-8(14)7(2)13/h1H,(H,12,13,14)
• InChIKey: YLSQVYKNOYXLPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5,6-difluoro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 7-bromo-5,6-difluoro-1H-indole-2,3-dione
• Synonyms: 7-bromo-5,6-difluoro-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD06808550
• PubChem SID: 180667609
• PubChem CID: 50989422

CALCULATED PROPERTIES

• Acid pKa: 8.382581
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6551597
• LogD (pH = 7.4): 2.6149411
• Log P: 2.6557
• Molar Refractivity: 48.5306 cm^3
• Polarizability: 17.35407 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.907

Product Information

• Purity: 95%