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

• ChemBase ID: 230962
• Molecular Formular: C11H11FN2O2
• Molecular Mass: 222.2156432
• Monoisotopic Mass: 222.08045582
• SMILES: N1C(=O)C(NC1=O)(c1ccc(cc1)F)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)c1ccc(cc1)F
• InChI: InChI=1S/C11H11FN2O2/c1-2-11(9(15)13-10(16)14-11)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H2,13,14,15,16)
• InChIKey: JIYSWHFJZINGEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione
• Synonyms: 5-Ethyl-5-(4-fluoro-phenyl)-imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD03953975
• PubChem SID: 164286872
• PubChem CID: 235531

CALCULATED PROPERTIES

• Acid pKa: 9.487066
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.584155
• LogD (pH = 7.4): 1.5807002
• Log P: 1.5841992
• Molar Refractivity: 54.8577 cm^3
• Polarizability: 20.966476 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.718

Product Information

• Purity: 95%