5-phenyl-5-(trifluoromethyl)imidazolidine-2,4-dione

• ChemBase ID: 267929
• Molecular Formular: C10H7F3N2O2
• Molecular Mass: 244.1699896
• Monoisotopic Mass: 244.04596213
• SMILES: C1(C(=O)NC(=O)N1)(C(F)(F)F)c1ccccc1
• Canonical SMILES: FC(C1(NC(=O)NC1=O)c1ccccc1)(F)F
• InChI: InChI=1S/C10H7F3N2O2/c11-10(12,13)9(6-4-2-1-3-5-6)7(16)14-8(17)15-9/h1-5H,(H2,14,15,16,17)
• InChIKey: QQEXOAWOBWITDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01722796
• PubChem SID: 164323839
• PubChem CID: 120800

CALCULATED PROPERTIES

• Acid pKa: 7.1571984
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5079131
• LogD (pH = 7.4): 1.0866575
• Log P: 1.517263
• Molar Refractivity: 50.8188 cm^3
• Polarizability: 18.936777 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 2.32

Product Information

• Purity: 95%