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

• ChemBase ID: 97885
• Molecular Formular: C9H11F6NO2
• Molecular Mass: 279.1795592
• Monoisotopic Mass: 279.06939792
• SMILES: N1(CCCC(C1)C(C(F)(F)F)O)C(=O)C(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)C1CCCN(C1)C(=O)C(F)(F)F
• InChI: InChI=1S/C9H11F6NO2/c10-8(11,12)6(17)5-2-1-3-16(4-5)7(18)9(13,14)15/h5-6,17H,1-4H2
• InChIKey: CSDAQHDCIVLBEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethanone
• Synonyms: 1-[3-(1-Hydroxy-2,2,2-trifluoroethyl)piperidin-1-yl]-2,2,2-trifluoroethan-1-one; 3-(1-Hydroxy-2,2,2-trifluoroethyl)-1-(trifluoroacetyl)piperidine

Database IDs

• PubChem SID: 162105005
• PubChem CID: 71300090

CALCULATED PROPERTIES

• Acid pKa: 11.222922
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.384472
• LogD (pH = 7.4): 1.3844076
• Log P: 1.3844728
• Molar Refractivity: 48.8333 cm^3
• Polarizability: 17.922592 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant