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

• ChemBase ID: 274634
• Molecular Formular: C11H9BrF3NO2
• Molecular Mass: 324.0938696
• Monoisotopic Mass: 322.97687519
• SMILES: N1(C(=O)C(CC1)Br)c1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C1C(Br)CCN1c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C11H9BrF3NO2/c12-9-4-5-16(10(9)17)7-2-1-3-8(6-7)18-11(13,14)15/h1-3,6,9H,4-5H2
• InChIKey: ZRFKSOGBVODLEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838920
• PubChem SID: 164330544
• PubChem CID: 54562012

CALCULATED PROPERTIES

• Acid pKa: 18.607857
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.329364
• LogD (pH = 7.4): 3.329364
• Log P: 3.329364
• Molar Refractivity: 57.4856 cm^3
• Polarizability: 23.166674 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.003

Product Information

• Purity: 95%