1-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione

• ChemBase ID: 250536
• Molecular Formular: C5H3F3N2O3
• Molecular Mass: 196.0841296
• Monoisotopic Mass: 196.00957663
• SMILES: N1(C(=O)NC(=O)C1=O)CC(F)(F)F
• Canonical SMILES: O=C1NC(=O)C(=O)N1CC(F)(F)F
• InChI: InChI=1S/C5H3F3N2O3/c6-5(7,8)1-10-3(12)2(11)9-4(10)13/h1H2,(H,9,11,13)
• InChIKey: JUFWLUOLKLGYDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione
• IUPAC Traditional name: 1-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione
• Synonyms: 1-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione

Database IDs

• MDL Number: MFCD07352296
• PubChem SID: 164306446
• PubChem CID: 7131212

CALCULATED PROPERTIES

• Acid pKa: 6.5687156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06005868
• LogD (pH = 7.4): -0.8835842
• Log P: -0.024905087
• Molar Refractivity: 31.7724 cm^3
• Polarizability: 11.870042 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 0.714

Product Information

• Purity: 95%