(1-fluoro-2,6-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate

C8H14F4NO3S+ — CID 57236093

IUPAC(1-fluoro-2,6-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCC1CCCC(C)[N+]1(F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H14F4NO3S/c1-6-4-3-5-7(2)13(6,12)16-17(14,15)8(9,10)11/h6-7H,3-5H2,1-2H3/q+1
InChIKeyIMIHTJJGGXNBDY-UHFFFAOYSA-N
MW280.26 g/mol
LogP2.43
Rot. Bonds2

About (1-fluoro-2,6-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate

(1-fluoro-2,6-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate (PubChem CID 57236093) has the molecular formula C8H14F4NO3S+ and a molecular weight of 280.26 g/mol. Its IUPAC name is (1-fluoro-2,6-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-fluoro-2,6-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
PubChem CID57236093
Molecular FormulaC8H14F4NO3S+
Molecular Weight280.26 g/mol
Exact Mass280.06
IUPAC Name(1-fluoro-2,6-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCC1CCCC(C)[N+]1(F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H14F4NO3S/c1-6-4-3-5-7(2)13(6,12)16-17(14,15)8(9,10)11/h6-7H,3-5H2,1-2H3/q+1
InChIKeyIMIHTJJGGXNBDY-UHFFFAOYSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-fluoro-2,6-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (1-fluoro-2,6-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate (CID 57236093) is (1-fluoro-2,6-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-fluoro-2,6-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-fluoro-2,6-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate is CC1CCCC(C)[N+]1(F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (1-fluoro-2,6-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is IMIHTJJGGXNBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F4NO3S/c1-6-4-3-5-7(2)13(6,12)16-17(14,15)8(9,10)11/h6-7H,3-5H2,1-2H3/q+1.
What are the key properties of (1-fluoro-2,6-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
(1-fluoro-2,6-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 280.26 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluoro-2,6-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 57236093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).