1-(4-benzoylpiperidin-1-yl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 63705
• Molecular Formular: C14H14F3NO2
• Molecular Mass: 285.2616696
• Monoisotopic Mass: 285.09766335
• SMILES: c1cccc(C(=O)C2CCN(C(=O)C(F)(F)F)CC2)c1
• Canonical SMILES: O=C(c1ccccc1)C1CCN(CC1)C(=O)C(F)(F)F
• InChI: InChI=1S/C14H14F3NO2/c15-14(16,17)13(20)18-8-6-11(7-9-18)12(19)10-4-2-1-3-5-10/h1-5,11H,6-9H2
• InChIKey: UPPIHSRTATYQHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzoylpiperidin-1-yl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(4-benzoylpiperidin-1-yl)-2,2,2-trifluoroethanone
• Synonyms: 2,2,2-Trifluoro-1-(4-benzoylpiperidin-1-yl)ethanone

Database IDs

• CAS Number: 257946-67-1
• MDL Number: MFCD00203351
• PubChem SID: 162029444
• PubChem CID: 2740742

CALCULATED PROPERTIES

• Acid pKa: 16.311758
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3767421
• LogD (pH = 7.4): 2.3767421
• Log P: 2.3767421
• Molar Refractivity: 67.4685 cm^3
• Polarizability: 24.93763 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%