3-bromo-1-(2-fluorophenyl)pyrrolidin-2-one

• ChemBase ID: 273720
• Molecular Formular: C10H9BrFNO
• Molecular Mass: 258.0869632
• Monoisotopic Mass: 256.98515413
• SMILES: N1(C(=O)C(CC1)Br)c1c(F)cccc1
• Canonical SMILES: O=C1C(Br)CCN1c1ccccc1F
• InChI: InChI=1S/C10H9BrFNO/c11-7-5-6-13(10(7)14)9-4-2-1-3-8(9)12/h1-4,7H,5-6H2
• InChIKey: KRQZEPZBABMOPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(2-fluorophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 3-bromo-1-(2-fluorophenyl)pyrrolidin-2-one
• Synonyms: 3-bromo-1-(2-fluorophenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD18785545
• PubChem SID: 164329630
• PubChem CID: 18978615

CALCULATED PROPERTIES

• Acid pKa: 18.554686
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0409544
• LogD (pH = 7.4): 2.0409544
• Log P: 2.0409544
• Molar Refractivity: 54.6317 cm^3
• Polarizability: 20.7118 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.948

Product Information

• Purity: 95%