4-(4-fluorophenyl)pyrrolidin-2-one

• ChemBase ID: 113403
• Molecular Formular: C10H10FNO
• Molecular Mass: 179.1909032
• Monoisotopic Mass: 179.07464217
• SMILES: N1C(=O)CC(c2ccc(cc2)F)C1
• Canonical SMILES: O=C1NCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C10H10FNO/c11-9-3-1-7(2-4-9)8-5-10(13)12-6-8/h1-4,8H,5-6H2,(H,12,13)
• InChIKey: JIQYWLZCHCBUSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(4-fluorophenyl)pyrrolidin-2-one
• Synonyms: 4-(4-fluorophenyl)pyrrolidin-2-one

Database IDs

• CAS Number: 264122-82-9
• MDL Number: MFCD03447332
• PubChem SID: 162098386
• PubChem CID: 5253736

CALCULATED PROPERTIES

• Acid pKa: 13.457794
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0618694
• LogD (pH = 7.4): 1.0618691
• Log P: 1.0618694
• Molar Refractivity: 47.0409 cm^3
• Polarizability: 17.852062 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.039

Product Information

• Purity: 95+%