3-bromo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

• ChemBase ID: 272569
• Molecular Formular: C6H7BrF3NO
• Molecular Mass: 246.0250896
• Monoisotopic Mass: 244.96631051
• SMILES: N1(C(=O)C(CC1)Br)CC(F)(F)F
• Canonical SMILES: BrC1CCN(C1=O)CC(F)(F)F
• InChI: InChI=1S/C6H7BrF3NO/c7-4-1-2-11(5(4)12)3-6(8,9)10/h4H,1-3H2
• InChIKey: ULBYKRDEJLEBER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380718
• PubChem SID: 164328479
• PubChem CID: 10586483

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1953902
• LogD (pH = 7.4): 1.1953902
• Log P: 1.1953902
• Molar Refractivity: 40.0878 cm^3
• Polarizability: 15.07362 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.269

Product Information

• Purity: 95%