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

• ChemBase ID: 251191
• Molecular Formular: C13H14F2N2O3
• Molecular Mass: 284.2586664
• Monoisotopic Mass: 284.09724876
• SMILES: N1C(=O)NC(C1=O)(CCc1ccc(OC(F)F)cc1)C
• Canonical SMILES: FC(Oc1ccc(cc1)CCC1(C)NC(=O)NC1=O)F
• InChI: InChI=1S/C13H14F2N2O3/c1-13(10(18)16-12(19)17-13)7-6-8-2-4-9(5-3-8)20-11(14)15/h2-5,11H,6-7H2,1H3,(H2,16,17,18,19)
• InChIKey: QZXSDUPPEHKKQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-(difluoromethoxy)phenyl]ethyl}-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-{2-[4-(difluoromethoxy)phenyl]ethyl}-5-methylimidazolidine-2,4-dione
• Synonyms: 5-{2-[4-(difluoromethoxy)phenyl]ethyl}-5-methylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD06378278
• PubChem SID: 164307101
• PubChem CID: 4881303

CALCULATED PROPERTIES

• Acid pKa: 10.1339245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4212818
• LogD (pH = 7.4): 2.4205
• Log P: 2.4212916
• Molar Refractivity: 65.9454 cm^3
• Polarizability: 25.20651 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.659

Product Information

• Purity: 95%