1-(5-bromo-2-fluorophenyl)pyrrolidin-2-one

• ChemBase ID: 290528
• Molecular Formular: C10H9BrFNO
• Molecular Mass: 258.0869632
• Monoisotopic Mass: 256.98515413
• SMILES: O=C1N(c2cc(Br)ccc2F)CCC1
• Canonical SMILES: Brc1ccc(c(c1)N1CCCC1=O)F
• InChI: InChI=1S/C10H9BrFNO/c11-7-3-4-8(12)9(6-7)13-5-1-2-10(13)14/h3-4,6H,1-2,5H2
• InChIKey: AQGBCXDWMMSWFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2-fluorophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(5-bromo-2-fluorophenyl)pyrrolidin-2-one
• Synonyms: 1-(5-Bromo-2-fluorophenyl)pyrrolidin-2-one

Database IDs

• CAS Number: 628692-07-9
• PubChem SID: 180676059
• PubChem CID: 17964833

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2134798
• LogD (pH = 7.4): 2.2134798
• Log P: 2.2134798
• Molar Refractivity: 54.7714 cm^3
• Polarizability: 20.794016 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%