4-(4-fluorophenyl)-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 114422
• Molecular Formular: C9H7FN2O
• Molecular Mass: 178.1630832
• Monoisotopic Mass: 178.05424107
• SMILES: [nH]1c(=O)[nH]cc1c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C9H7FN2O/c10-7-3-1-6(2-4-7)8-5-11-9(13)12-8/h1-5H,(H2,11,12,13)
• InChIKey: BQXQFSPPZOFLRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 4-(4-fluorophenyl)-1,3-dihydroimidazol-2-one
• Synonyms: 4-(4-fluorophenyl)-1,3-dihydro-2H-imidazol-2-one

Database IDs

• MDL Number: MFCD00518911
• PubChem SID: 162099420
• PubChem CID: 45158668

CALCULATED PROPERTIES

• Acid pKa: 10.335194
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.0727254
• LogD (pH = 7.4): 1.0722653
• Log P: 1.0727313
• Molar Refractivity: 46.2441 cm^3
• Polarizability: 16.997591 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.285

Product Information

• Purity: 95+%