(3Z)-3-[(3,5-dibromo-4-hydroxyphenyl)imino]-5-fluoro-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 71097
• Molecular Formular: C14H7Br2FN2O2
• Molecular Mass: 414.0239832
• Monoisotopic Mass: 411.88582969
• SMILES: N1C(=O)/C(=N\c2cc(c(c(c2)Br)O)Br)/c2cc(ccc12)F
• Canonical SMILES: Fc1ccc2c(c1)/C(=N/c1cc(Br)c(c(c1)Br)O)/C(=O)N2
• InChI: InChI=1S/C14H7Br2FN2O2/c15-9-4-7(5-10(16)13(9)20)18-12-8-3-6(17)1-2-11(8)19-14(12)21/h1-5,20H,(H,18,19,21)
• InChIKey: NIJPFEQQEYJKQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-[(3,5-dibromo-4-hydroxyphenyl)imino]-5-fluoro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-[(3,5-dibromo-4-hydroxyphenyl)imino]-5-fluoro-1H-indol-2-one
• Synonyms: 3-(3,5-Dibromo-4-hydroxy-phenylimino)-5-fluoro-1,3-dihydro-indol-2-one

Database IDs

• PubChem SID: 162103512
• PubChem CID: 71299822

CALCULATED PROPERTIES

• Acid pKa: 5.9471955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.358577
• LogD (pH = 7.4): 3.1109931
• Log P: 4.489944
• Molar Refractivity: 86.6635 cm^3
• Polarizability: 31.05229 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false