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

• ChemBase ID: 247321
• Molecular Formular: C10H8F2N2O2
• Molecular Mass: 226.1795264
• Monoisotopic Mass: 226.05538395
• SMILES: C1(C(=O)NC(=O)N1)(c1c(ccc(c1)F)F)C
• Canonical SMILES: CC1(NC(=O)NC1=O)c1cc(F)ccc1F
• InChI: InChI=1S/C10H8F2N2O2/c1-10(8(15)13-9(16)14-10)6-4-5(11)2-3-7(6)12/h2-4H,1H3,(H2,13,14,15,16)
• InChIKey: BDTLPGKPKUCRQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655412
• PubChem SID: 164303231
• PubChem CID: 4962028

CALCULATED PROPERTIES

• Acid pKa: 8.925018
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2042173
• LogD (pH = 7.4): 1.1917515
• Log P: 1.2043787
• Molar Refractivity: 50.5501 cm^3
• Polarizability: 18.965984 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 1.332

Product Information

• Purity: 95%