5-(2,4-difluorophenyl)-5-methylimidazolidine-2,4-dione

• ChemBase ID: 258304
• Molecular Formular: C10H8F2N2O2
• Molecular Mass: 226.1795264
• Monoisotopic Mass: 226.05538395
• SMILES: C1(C(=O)NC(=O)N1)(c1c(cc(cc1)F)F)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1ccc(cc1F)F
• InChI: InChI=1S/C10H8F2N2O2/c1-10(8(15)13-9(16)14-10)6-3-2-5(11)4-7(6)12/h2-4H,1H3,(H2,13,14,15,16)
• InChIKey: LPAGFHSDFLXSAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09728423
• PubChem SID: 164314214
• PubChem CID: 16781723

CALCULATED PROPERTIES

• Acid pKa: 8.927056
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2042181
• LogD (pH = 7.4): 1.1918097
• Log P: 1.2043787
• Molar Refractivity: 50.5501 cm^3
• Polarizability: 18.96563 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): 1.332

Product Information

• Purity: 95%