[1-fluoro-2-(fluoromethyl)-4,6-dimethylpiperidin-1-ium-1-yl] trifluoromethanesulfonate

C9H15F5NO3S+ — CID 57171896

IUPAC[1-fluoro-2-(fluoromethyl)-4,6-dimethylpiperidin-1-ium-1-yl] trifluoromethanesulfonate
SMILESCC1CC(C)[N+](F)(OS(=O)(=O)C(F)(F)F)C(CF)C1
InChIInChI=1S/C9H15F5NO3S/c1-6-3-7(2)15(14,8(4-6)5-10)18-19(16,17)9(11,12)13/h6-8H,3-5H2,1-2H3/q+1
InChIKeyKEBXFSXXEPCDMC-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.63
Rot. Bonds3

About [1-fluoro-2-(fluoromethyl)-4,6-dimethylpiperidin-1-ium-1-yl] trifluoromethanesulfonate

[1-fluoro-2-(fluoromethyl)-4,6-dimethylpiperidin-1-ium-1-yl] trifluoromethanesulfonate (PubChem CID 57171896) has the molecular formula C9H15F5NO3S+ and a molecular weight of 312.28 g/mol. Its IUPAC name is [1-fluoro-2-(fluoromethyl)-4,6-dimethylpiperidin-1-ium-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-fluoro-2-(fluoromethyl)-4,6-dimethylpiperidin-1-ium-1-yl] trifluoromethanesulfonate
PubChem CID57171896
Molecular FormulaC9H15F5NO3S+
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name[1-fluoro-2-(fluoromethyl)-4,6-dimethylpiperidin-1-ium-1-yl] trifluoromethanesulfonate
SMILESCC1CC(C)[N+](F)(OS(=O)(=O)C(F)(F)F)C(CF)C1
InChIInChI=1S/C9H15F5NO3S/c1-6-3-7(2)15(14,8(4-6)5-10)18-19(16,17)9(11,12)13/h6-8H,3-5H2,1-2H3/q+1
InChIKeyKEBXFSXXEPCDMC-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.63
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'}

Analyze [1-fluoro-2-(fluoromethyl)-4,6-dimethylpiperidin-1-ium-1-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-Fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 57020031
(2,6-Ditert-butyl-1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 57021681
(1-Fluoro-2,6-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 57236093
(2,4,6-Tritert-butyl-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 57247253
[1-Fluoro-3,5-bis(trifluoromethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
CID 57252359
(1-Fluoro-2,4,6-trimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 57268616
[3-Methyl-1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
CID 90872796
[4-Methyl-1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
CID 90948798
1-Fluoro-2,4,6-trimethylpiperidine;trifluoromethanesulfonic acid
CID 162622040

Frequently Asked Questions

What is the IUPAC name of [1-fluoro-2-(fluoromethyl)-4,6-dimethylpiperidin-1-ium-1-yl] trifluoromethanesulfonate?
The IUPAC name of [1-fluoro-2-(fluoromethyl)-4,6-dimethylpiperidin-1-ium-1-yl] trifluoromethanesulfonate (CID 57171896) is [1-fluoro-2-(fluoromethyl)-4,6-dimethylpiperidin-1-ium-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-fluoro-2-(fluoromethyl)-4,6-dimethylpiperidin-1-ium-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-fluoro-2-(fluoromethyl)-4,6-dimethylpiperidin-1-ium-1-yl] trifluoromethanesulfonate is CC1CC(C)[N+](F)(OS(=O)(=O)C(F)(F)F)C(CF)C1.
What is the InChIKey of [1-fluoro-2-(fluoromethyl)-4,6-dimethylpiperidin-1-ium-1-yl] trifluoromethanesulfonate?
The InChIKey is KEBXFSXXEPCDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F5NO3S/c1-6-3-7(2)15(14,8(4-6)5-10)18-19(16,17)9(11,12)13/h6-8H,3-5H2,1-2H3/q+1.
What are the key properties of [1-fluoro-2-(fluoromethyl)-4,6-dimethylpiperidin-1-ium-1-yl] trifluoromethanesulfonate?
[1-fluoro-2-(fluoromethyl)-4,6-dimethylpiperidin-1-ium-1-yl] trifluoromethanesulfonate has a molecular weight of 312.28 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-fluoro-2-(fluoromethyl)-4,6-dimethylpiperidin-1-ium-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 57171896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).