5-(3-bromo-4-fluorophenyl)imidazolidine-2,4-dione

• ChemBase ID: 255302
• Molecular Formular: C9H6BrFN2O2
• Molecular Mass: 273.0585432
• Monoisotopic Mass: 271.95966766
• SMILES: N1C(=O)C(NC1=O)c1cc(c(cc1)F)Br
• Canonical SMILES: O=C1NC(=O)C(N1)c1ccc(c(c1)Br)F
• InChI: InChI=1S/C9H6BrFN2O2/c10-5-3-4(1-2-6(5)11)7-8(14)13-9(15)12-7/h1-3,7H,(H2,12,13,14,15)
• InChIKey: WCBAZPKSUHCCHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-bromo-4-fluorophenyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(3-bromo-4-fluorophenyl)imidazolidine-2,4-dione
• Synonyms: 5-(3-bromo-4-fluorophenyl)imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD09731233
• PubChem SID: 164311212
• PubChem CID: 16784493

CALCULATED PROPERTIES

• Acid pKa: 8.849236
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3974714
• LogD (pH = 7.4): 1.382671
• Log P: 1.3976635
• Molar Refractivity: 53.2432 cm^3
• Polarizability: 20.392859 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.533

Product Information

• Purity: 95%