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

• ChemBase ID: 248902
• Molecular Formular: C9H6ClFN2O2
• Molecular Mass: 228.6075432
• Monoisotopic Mass: 228.01018334
• SMILES: N1C(=O)C(NC1=O)c1cc(c(cc1)Cl)F
• Canonical SMILES: O=C1NC(=O)C(N1)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C9H6ClFN2O2/c10-5-2-1-4(3-6(5)11)7-8(14)13-9(15)12-7/h1-3,7H,(H2,12,13,14,15)
• InChIKey: HCGNGSZSOWPUND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17238147
• PubChem SID: 164304812
• PubChem CID: 62871200

CALCULATED PROPERTIES

• Acid pKa: 8.840126
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2327594
• LogD (pH = 7.4): 1.2176509
• Log P: 1.2329556
• Molar Refractivity: 50.4252 cm^3
• Polarizability: 19.322937 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.383

Product Information

• Purity: 95%