(1-ethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate

C8H15F3NO3S+ — CID 87132279

IUPAC(1-ethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C8H15F3NO3S/c1-2-12(6-4-3-5-7-12)15-16(13,14)8(9,10)11/h2-7H2,1H3/q+1
InChIKeyXUOLIKZEDSDOHT-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.79
Rot. Bonds3

About (1-ethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate

(1-ethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate (PubChem CID 87132279) has the molecular formula C8H15F3NO3S+ and a molecular weight of 262.27 g/mol. Its IUPAC name is (1-ethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-ethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
PubChem CID87132279
Molecular FormulaC8H15F3NO3S+
Molecular Weight262.27 g/mol
Exact Mass262.07
IUPAC Name(1-ethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C8H15F3NO3S/c1-2-12(6-4-3-5-7-12)15-16(13,14)8(9,10)11/h2-7H2,1H3/q+1
InChIKeyXUOLIKZEDSDOHT-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.79
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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Related Compounds

1-Butyl-1-methylpiperidinium trifluoromethanesulfonate
CID 60196383
(1-Fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 56979856
1-Methyl-1-propylpiperidinium triflate
CID 87090822
(1-Butyl-3-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 91152583
N,N-dimethylpiperidinium trifluoromethanesulfonate
CID 22020311
(1-Methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 13234692
(1-Fluoro-2,6-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 57236093
[1-(2-Azidoethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
CID 57304335
Piperidin-1-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
CID 58463146
1-Hexyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
CID 87629703
(1,3-Dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 90697971
(1-Propylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 90737204

Frequently Asked Questions

What is the IUPAC name of (1-ethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (1-ethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate (CID 87132279) is (1-ethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-ethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-ethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate is CC[N+]1(OS(=O)(=O)C(F)(F)F)CCCCC1.
What is the InChIKey of (1-ethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is XUOLIKZEDSDOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3NO3S/c1-2-12(6-4-3-5-7-12)15-16(13,14)8(9,10)11/h2-7H2,1H3/q+1.
What are the key properties of (1-ethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
(1-ethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 262.27 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87132279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).