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

• ChemBase ID: 285069
• Molecular Formular: C9H6BrFN2O2
• Molecular Mass: 273.0585432
• Monoisotopic Mass: 271.95966766
• SMILES: N1C(=O)C(c2c(ccc(c2)Br)F)NC1=O
• Canonical SMILES: Fc1ccc(cc1C1NC(=O)NC1=O)Br
• InChI: InChI=1S/C9H6BrFN2O2/c10-4-1-2-6(11)5(3-4)7-8(14)13-9(15)12-7/h1-3,7H,(H2,12,13,14,15)
• InChIKey: JRAQGXQHHGVVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09741001
• PubChem SID: 180670600
• PubChem CID: 16794174

CALCULATED PROPERTIES

• Acid pKa: 8.830671
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3974631
• LogD (pH = 7.4): 1.3820281
• Log P: 1.3976635
• Molar Refractivity: 53.2432 cm^3
• Polarizability: 20.38624 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.533

Product Information

• Purity: 95%