1-(4-fluorophenyl)pyrrolidin-2-one

• ChemBase ID: 100809
• Molecular Formular: C10H10FNO
• Molecular Mass: 179.1909032
• Monoisotopic Mass: 179.07464217
• SMILES: N1(c2ccc(cc2)F)CCCC1=O
• Canonical SMILES: Fc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C10H10FNO/c11-8-3-5-9(6-4-8)12-7-1-2-10(12)13/h3-6H,1-2,7H2
• InChIKey: SZZJBOHBVUOQFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-fluorophenyl)pyrrolidin-2-one
• Synonyms: 1-(4-Fluorophenyl)-2-oxopyrrolidine; 1-Fluoro-4-(2-oxopyrrolidin-1-yl)benzene; 1-(4-Fluorophenyl)pyrrolidin-2-one 97%

Database IDs

• CAS Number: 54660-08-1
• MDL Number: MFCD00138504
• PubChem SID: 162087540
• PubChem CID: 1485875

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4447272
• LogD (pH = 7.4): 1.4447272
• Log P: 1.4447272
• Molar Refractivity: 47.1486 cm^3
• Polarizability: 17.841255 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-57°C

Safety Information

• Storage Warning: Irritant