5-(3-fluoro-4-methylphenyl)imidazolidine-2,4-dione

• ChemBase ID: 238577
• Molecular Formular: C10H9FN2O2
• Molecular Mass: 208.1890632
• Monoisotopic Mass: 208.06480576
• SMILES: N1C(=O)C(NC1=O)c1cc(c(cc1)C)F
• Canonical SMILES: O=C1NC(=O)C(N1)c1ccc(c(c1)F)C
• InChI: InChI=1S/C10H9FN2O2/c1-5-2-3-6(4-7(5)11)8-9(14)13-10(15)12-8/h2-4,8H,1H3,(H2,12,13,14,15)
• InChIKey: RMLYWMPXXDZENW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18854469
• PubChem SID: 164294487
• PubChem CID: 63644888

CALCULATED PROPERTIES

• Acid pKa: 9.287863
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1422623
• LogD (pH = 7.4): 1.1368101
• Log P: 1.1423323
• Molar Refractivity: 50.6616 cm^3
• Polarizability: 19.076141 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.169

Product Information

• Purity: 95%