5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione

• ChemBase ID: 231241
• Molecular Formular: C11H10F2N2O3
• Molecular Mass: 256.2055064
• Monoisotopic Mass: 256.06594863
• SMILES: N1C(=O)C(NC1=O)(c1ccc(OC(F)F)cc1)C
• Canonical SMILES: FC(Oc1ccc(cc1)C1(C)NC(=O)NC1=O)F
• InChI: InChI=1S/C11H10F2N2O3/c1-11(8(16)14-10(17)15-11)6-2-4-7(5-3-6)18-9(12)13/h2-5,9H,1H3,(H2,14,15,16,17)
• InChIKey: AVNWWORDKUNNTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01124511
• PubChem SID: 164287151
• PubChem CID: 3755386

CALCULATED PROPERTIES

• Acid pKa: 9.170606
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6879702
• LogD (pH = 7.4): 1.6808424
• Log P: 1.6880618
• Molar Refractivity: 56.5894 cm^3
• Polarizability: 21.590996 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.411

Product Information

• Purity: 95%