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

• ChemBase ID: 232350
• Molecular Formular: C11H11F2N3O3
• Molecular Mass: 271.2201464
• Monoisotopic Mass: 271.07684767
• SMILES: N1(C(=O)C(NC1=O)(c1ccc(OC(F)F)cc1)C)N
• Canonical SMILES: FC(Oc1ccc(cc1)C1(C)NC(=O)N(C1=O)N)F
• InChI: InChI=1S/C11H11F2N3O3/c1-11(8(17)16(14)10(18)15-11)6-2-4-7(5-3-6)19-9(12)13/h2-5,9H,14H2,1H3,(H,15,18)
• InChIKey: NPWVNEADTSTZDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-amino-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
• Synonyms: 3-Amino-5-(4-difluoromethoxy-phenyl)-5-methyl-imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD04612077
• PubChem SID: 164288260
• PubChem CID: 5013288

CALCULATED PROPERTIES

• Acid pKa: 9.438824
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3913788
• LogD (pH = 7.4): 1.3876759
• Log P: 1.3915861
• Molar Refractivity: 61.0735 cm^3
• Polarizability: 23.023066 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.569

Product Information

• Purity: 95%