5-(2-chloro-4-fluorophenyl)-5-methylimidazolidine-2,4-dione

• ChemBase ID: 270263
• Molecular Formular: C10H8ClFN2O2
• Molecular Mass: 242.6341232
• Monoisotopic Mass: 242.02583341
• SMILES: C1(C(=O)NC(=O)N1)(c1c(cc(cc1)F)Cl)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1ccc(cc1Cl)F
• InChI: InChI=1S/C10H8ClFN2O2/c1-10(8(15)13-9(16)14-10)6-3-2-5(12)4-7(6)11/h2-4H,1H3,(H2,13,14,15,16)
• InChIKey: URVCIFICNABJMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-4-fluorophenyl)-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-(2-chloro-4-fluorophenyl)-5-methylimidazolidine-2,4-dione
• Synonyms: 5-(2-chloro-4-fluorophenyl)-5-methylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD17167245
• PubChem SID: 164326173
• PubChem CID: 50987604

CALCULATED PROPERTIES

• Acid pKa: 8.951859
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6655698
• LogD (pH = 7.4): 1.6538405
• Log P: 1.6657214
• Molar Refractivity: 55.1385 cm^3
• Polarizability: 21.114689 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.902

Product Information

• Purity: 95%