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

• ChemBase ID: 267629
• Molecular Formular: C11H9F3N2O3
• Molecular Mass: 274.1959696
• Monoisotopic Mass: 274.05652682
• SMILES: N1C(=O)C(NC1=O)(c1ccc(OC(F)(F)F)cc1)C
• Canonical SMILES: FC(Oc1ccc(cc1)C1(C)NC(=O)NC1=O)(F)F
• InChI: InChI=1S/C11H9F3N2O3/c1-10(8(17)15-9(18)16-10)6-2-4-7(5-3-6)19-11(12,13)14/h2-5H,1H3,(H2,15,16,17,18)
• InChIKey: IBJZFCRVVNHVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09933724
• PubChem SID: 164323539
• PubChem CID: 24695165

CALCULATED PROPERTIES

• Acid pKa: 8.766514
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.349854
• LogD (pH = 7.4): 2.3320143
• Log P: 2.3500865
• Molar Refractivity: 53.1876 cm^3
• Polarizability: 21.50241 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 2.074

Product Information

• Purity: 95%