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

• ChemBase ID: 97891
• Molecular Formular: C8H9F6NO2
• Molecular Mass: 265.1529792
• Monoisotopic Mass: 265.05374785
• SMILES: N1(CCC(C1)C(O)C(F)(F)F)C(=O)C(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)C1CCN(C1)C(=O)C(F)(F)F
• InChI: InChI=1S/C8H9F6NO2/c9-7(10,11)5(16)4-1-2-15(3-4)6(17)8(12,13)14/h4-5,16H,1-3H2
• InChIKey: GXPYFBLNFHVSOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162105066
• PubChem CID: 49760529

CALCULATED PROPERTIES

• Acid pKa: 11.220708
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9399033
• LogD (pH = 7.4): 0.9398386
• Log P: 0.93990415
• Molar Refractivity: 44.2323 cm^3
• Polarizability: 16.208506 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