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

• ChemBase ID: 258167
• Molecular Formular: C10H7F3N2O3
• Molecular Mass: 260.1693896
• Monoisotopic Mass: 260.04087675
• SMILES: N1C(=O)C(NC1=O)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=C1NC(=O)C(N1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C10H7F3N2O3/c11-10(12,13)18-6-4-2-1-3-5(6)7-8(16)15-9(17)14-7/h1-4,7H,(H2,14,15,16,17)
• InChIKey: CZTRXHWGYJHPJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09729812
• PubChem SID: 164314077
• PubChem CID: 16783110

CALCULATED PROPERTIES

• Acid pKa: 8.623187
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9169973
• LogD (pH = 7.4): 1.8923864
• Log P: 1.9173205
• Molar Refractivity: 48.4743 cm^3
• Polarizability: 19.722603 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 1.555

Product Information

• Purity: 95%