5-methyl-5-[2-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

• ChemBase ID: 258348
• Molecular Formular: C11H9F3N2O2
• Molecular Mass: 258.1965696
• Monoisotopic Mass: 258.0616122
• SMILES: C1(C(=O)NC(=O)N1)(c1c(C(F)(F)F)cccc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H9F3N2O2/c1-10(8(17)15-9(18)16-10)6-4-2-3-5-7(6)11(12,13)14/h2-5H,1H3,(H2,15,16,17,18)
• InChIKey: ACLDUEPMFOYWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-[2-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-methyl-5-[2-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
• Synonyms: 5-methyl-5-[2-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD09738031
• PubChem SID: 164314258
• PubChem CID: 16791238

CALCULATED PROPERTIES

• Acid pKa: 8.823084
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7966193
• LogD (pH = 7.4): 1.7809175
• Log P: 1.7968233
• Molar Refractivity: 56.091 cm^3
• Polarizability: 20.708752 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 1.929

Product Information

• Purity: 95%