1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidin-2-one

• ChemBase ID: 290527
• Molecular Formular: C11H9BrF3NO
• Molecular Mass: 308.0944696
• Monoisotopic Mass: 306.98196057
• SMILES: O=C1N(c2ccc(Br)c(C(F)(F)F)c2)CCC1
• Canonical SMILES: O=C1CCCN1c1ccc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C11H9BrF3NO/c12-9-4-3-7(6-8(9)11(13,14)15)16-5-1-2-10(16)17/h3-4,6H,1-2,5H2
• InChIKey: SSWXPVAQLRIJIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
• Synonyms: 1-(4-Bromo-3-(trifluoromethyl)phenyl)pyrrolidin-2-one

Database IDs

• CAS Number: 1261994-99-3
• PubChem SID: 180676058
• PubChem CID: 53216934

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9486263
• LogD (pH = 7.4): 2.9486263
• Log P: 2.9486263
• Molar Refractivity: 60.5287 cm^3
• Polarizability: 22.439938 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%