(2,6-ditert-butyl-1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate

C15H28F4NO3S+ — CID 57021681

IUPAC(2,6-ditert-butyl-1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCC1CC(C(C)(C)C)[N+](F)(OS(=O)(=O)C(F)(F)F)C(C(C)(C)C)C1
InChIInChI=1S/C15H28F4NO3S/c1-10-8-11(13(2,3)4)20(19,12(9-10)14(5,6)7)23-24(21,22)15(16,17)18/h10-12H,8-9H2,1-7H3/q+1
InChIKeyOQKYJGQKCHTNMA-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.73
Rot. Bonds2

About (2,6-ditert-butyl-1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate

(2,6-ditert-butyl-1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate (PubChem CID 57021681) has the molecular formula C15H28F4NO3S+ and a molecular weight of 378.45 g/mol. Its IUPAC name is (2,6-ditert-butyl-1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,6-ditert-butyl-1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
PubChem CID57021681
Molecular FormulaC15H28F4NO3S+
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Name(2,6-ditert-butyl-1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCC1CC(C(C)(C)C)[N+](F)(OS(=O)(=O)C(F)(F)F)C(C(C)(C)C)C1
InChIInChI=1S/C15H28F4NO3S/c1-10-8-11(13(2,3)4)20(19,12(9-10)14(5,6)7)23-24(21,22)15(16,17)18/h10-12H,8-9H2,1-7H3/q+1
InChIKeyOQKYJGQKCHTNMA-UHFFFAOYSA-N
XLogP4.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.73
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 (2,6-ditert-butyl-1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (2,6-ditert-butyl-1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate (CID 57021681) is (2,6-ditert-butyl-1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,6-ditert-butyl-1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,6-ditert-butyl-1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate is CC1CC(C(C)(C)C)[N+](F)(OS(=O)(=O)C(F)(F)F)C(C(C)(C)C)C1.
What is the InChIKey of (2,6-ditert-butyl-1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is OQKYJGQKCHTNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F4NO3S/c1-10-8-11(13(2,3)4)20(19,12(9-10)14(5,6)7)23-24(21,22)15(16,17)18/h10-12H,8-9H2,1-7H3/q+1.
What are the key properties of (2,6-ditert-butyl-1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
(2,6-ditert-butyl-1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 378.45 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 57021681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).