(1-fluoro-2,4,6-trimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate

C9H16F4NO3S+ — CID 57268616

IUPAC(1-fluoro-2,4,6-trimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCC1CC(C)[N+](F)(OS(=O)(=O)C(F)(F)F)C(C)C1
InChIInChI=1S/C9H16F4NO3S/c1-6-4-7(2)14(13,8(3)5-6)17-18(15,16)9(10,11)12/h6-8H,4-5H2,1-3H3/q+1
InChIKeyXESZCFXRPQTYJY-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.68
Rot. Bonds2

About (1-fluoro-2,4,6-trimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate

(1-fluoro-2,4,6-trimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate (PubChem CID 57268616) has the molecular formula C9H16F4NO3S+ and a molecular weight of 294.29 g/mol. Its IUPAC name is (1-fluoro-2,4,6-trimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-fluoro-2,4,6-trimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
PubChem CID57268616
Molecular FormulaC9H16F4NO3S+
Molecular Weight294.29 g/mol
Exact Mass294.08
IUPAC Name(1-fluoro-2,4,6-trimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCC1CC(C)[N+](F)(OS(=O)(=O)C(F)(F)F)C(C)C1
InChIInChI=1S/C9H16F4NO3S/c1-6-4-7(2)14(13,8(3)5-6)17-18(15,16)9(10,11)12/h6-8H,4-5H2,1-3H3/q+1
InChIKeyXESZCFXRPQTYJY-UHFFFAOYSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.68
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-2,4,6-trimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (1-fluoro-2,4,6-trimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate (CID 57268616) is (1-fluoro-2,4,6-trimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-fluoro-2,4,6-trimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-fluoro-2,4,6-trimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate is CC1CC(C)[N+](F)(OS(=O)(=O)C(F)(F)F)C(C)C1.
What is the InChIKey of (1-fluoro-2,4,6-trimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is XESZCFXRPQTYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F4NO3S/c1-6-4-7(2)14(13,8(3)5-6)17-18(15,16)9(10,11)12/h6-8H,4-5H2,1-3H3/q+1.
What are the key properties of (1-fluoro-2,4,6-trimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
(1-fluoro-2,4,6-trimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 294.29 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluoro-2,4,6-trimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 57268616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).