1-[4-(trifluoromethoxy)phenyl]imidazolidin-2-one

• ChemBase ID: 43700
• Molecular Formular: C10H9F3N2O2
• Molecular Mass: 246.1858696
• Monoisotopic Mass: 246.0616122
• SMILES: c1c(ccc(c1)N1CCNC1=O)OC(F)(F)F
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C10H9F3N2O2/c11-10(12,13)17-8-3-1-7(2-4-8)15-6-5-14-9(15)16/h1-4H,5-6H2,(H,14,16)
• InChIKey: VXYIJGXRRJDGGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethoxy)phenyl]imidazolidin-2-one
• IUPAC Traditional name: 1-[4-(trifluoromethoxy)phenyl]imidazolidin-2-one
• Synonyms: 1-[4-(Trifluoromethoxy)phenyl]tetrahydro-2H-imidazol-2-one; 1-[4-(Trifluoromethoxy)phenyl]imidazolidin-2-one; 1-[4-(Trifluoromethoxy)phenyl]tetrahydro-2H-imidazol-2-one

Database IDs

• CAS Number: 162748-20-1
• MDL Number: MFCD08689725
• PubChem SID: 162048463
• PubChem CID: 10514538

CALCULATED PROPERTIES

• Acid pKa: 15.585472
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2247393
• LogD (pH = 7.4): 2.2247393
• Log P: 2.2247393
• Molar Refractivity: 48.7116 cm^3
• Polarizability: 19.500607 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 146 °C; 145-146°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%