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

• ChemBase ID: 241382
• Molecular Formular: C7H9BrF3NO
• Molecular Mass: 260.0516696
• Monoisotopic Mass: 258.98196057
• SMILES: N1(C(=O)C(Br)CCC1)CC(F)(F)F
• Canonical SMILES: BrC1CCCN(C1=O)CC(F)(F)F
• InChI: InChI=1S/C7H9BrF3NO/c8-5-2-1-3-12(6(5)13)4-7(9,10)11/h5H,1-4H2
• InChIKey: BKEPLTVGMWTVSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19678916
• PubChem SID: 164297292
• PubChem CID: 22403796

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7127528
• LogD (pH = 7.4): 1.7127528
• Log P: 1.7127528
• Molar Refractivity: 44.7324 cm^3
• Polarizability: 16.80142 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.828

Product Information

• Purity: 95%