[1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate

C8H12F6NO3S+ — CID 91116142

IUPAC[1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O[N+]1(CC(F)(F)F)CCCCC1)C(F)(F)F
InChIInChI=1S/C8H12F6NO3S/c9-7(10,11)6-15(4-2-1-3-5-15)18-19(16,17)8(12,13)14/h1-6H2/q+1
InChIKeyHQAGAXJQJMNSGY-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.33
Rot. Bonds3

About [1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate

[1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate (PubChem CID 91116142) has the molecular formula C8H12F6NO3S+ and a molecular weight of 316.24 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
PubChem CID91116142
Molecular FormulaC8H12F6NO3S+
Molecular Weight316.24 g/mol
Exact Mass316.04
IUPAC Name[1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O[N+]1(CC(F)(F)F)CCCCC1)C(F)(F)F
InChIInChI=1S/C8H12F6NO3S/c9-7(10,11)6-15(4-2-1-3-5-15)18-19(16,17)8(12,13)14/h1-6H2/q+1
InChIKeyHQAGAXJQJMNSGY-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate (CID 91116142) is [1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate is O=S(=O)(O[N+]1(CC(F)(F)F)CCCCC1)C(F)(F)F.
What is the InChIKey of [1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate?
The InChIKey is HQAGAXJQJMNSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F6NO3S/c9-7(10,11)6-15(4-2-1-3-5-15)18-19(16,17)8(12,13)14/h1-6H2/q+1.
What are the key properties of [1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate?
[1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate has a molecular weight of 316.24 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 91116142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).