5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione

• ChemBase ID: 250704
• Molecular Formular: C10H8F2N2O2
• Molecular Mass: 226.1795264
• Monoisotopic Mass: 226.05538395
• SMILES: N1C(=O)C(NC1=O)(c1cc(c(cc1)F)F)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1ccc(c(c1)F)F
• InChI: InChI=1S/C10H8F2N2O2/c1-10(8(15)13-9(16)14-10)5-2-3-6(11)7(12)4-5/h2-4H,1H3,(H2,13,14,15,16)
• InChIKey: RVUHQJGSERLRFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione
• Synonyms: 5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD07685860
• PubChem SID: 164306614
• PubChem CID: 16226799

CALCULATED PROPERTIES

• Acid pKa: 8.951591
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.204227
• LogD (pH = 7.4): 1.1924905
• Log P: 1.2043787
• Molar Refractivity: 50.5501 cm^3
• Polarizability: 18.963846 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 1.262

Product Information

• Purity: 95%