2,2,2-trifluoro-1-[1-(trifluoroacetyl)piperidin-3-yl]ethan-1-one

• ChemBase ID: 63674
• Molecular Formular: C9H9F6NO2
• Molecular Mass: 277.1636792
• Monoisotopic Mass: 277.05374785
• SMILES: C1C(C(=O)C(F)(F)F)CN(C(=O)C(F)(F)F)CC1
• Canonical SMILES: O=C(C(F)(F)F)C1CCCN(C1)C(=O)C(F)(F)F
• InChI: InChI=1S/C9H9F6NO2/c10-8(11,12)6(17)5-2-1-3-16(4-5)7(18)9(13,14)15/h5H,1-4H2
• InChIKey: WQMZHLGBGRZMBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-[1-(trifluoroacetyl)piperidin-3-yl]ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-[1-(trifluoroacetyl)piperidin-3-yl]ethanone
• Synonyms: 2,2,2-Trifluoro-1-[1-(2,2,2-trifluoroacetyl) -3-piperidyl]ethanone

Database IDs

• CAS Number: 1159982-57-6
• MDL Number: MFCD11840380
• PubChem SID: 162029413
• PubChem CID: 49759485

CALCULATED PROPERTIES

• Acid pKa: 13.552593
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2403648
• LogD (pH = 7.4): 2.2403643
• Log P: 2.2403648
• Molar Refractivity: 48.0587 cm^3
• Polarizability: 17.426619 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%