(1,3-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate

C8H15F3NO3S+ — CID 90697971

IUPAC(1,3-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCC1CCC[N+](C)(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C8H15F3NO3S/c1-7-4-3-5-12(2,6-7)15-16(13,14)8(9,10)11/h7H,3-6H2,1-2H3/q+1
InChIKeyGVIFTMWPHRZYEP-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.64
Rot. Bonds2

About (1,3-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate

(1,3-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate (PubChem CID 90697971) has the molecular formula C8H15F3NO3S+ and a molecular weight of 262.27 g/mol. Its IUPAC name is (1,3-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,3-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
PubChem CID90697971
Molecular FormulaC8H15F3NO3S+
Molecular Weight262.27 g/mol
Exact Mass262.07
IUPAC Name(1,3-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCC1CCC[N+](C)(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C8H15F3NO3S/c1-7-4-3-5-12(2,6-7)15-16(13,14)8(9,10)11/h7H,3-6H2,1-2H3/q+1
InChIKeyGVIFTMWPHRZYEP-UHFFFAOYSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.64
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-(Methylsulfonyl)-3-(trifluoromethyl)piperidine
CID 3646972
(1-Butyl-3-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 91152583
(1-Methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 13234692
3,5-Dimethyl-1-(trifluoromethylsulfonyl)piperidine
CID 23227866
3-Methyl-1-(trifluoromethylsulfonyl)piperidine
CID 23227876
(1-Fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 57020031
[1-Fluoro-3,5-bis(trifluoromethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
CID 57252359
4-Ethyl-1-(trifluoromethylsulfonyl)piperidine
CID 68261275
(1-Ethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 87132279
(1-Propylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 90737204
[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

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (1,3-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate (CID 90697971) is (1,3-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,3-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,3-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate is CC1CCC[N+](C)(OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of (1,3-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is GVIFTMWPHRZYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3NO3S/c1-7-4-3-5-12(2,6-7)15-16(13,14)8(9,10)11/h7H,3-6H2,1-2H3/q+1.
What are the key properties of (1,3-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
(1,3-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 262.27 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 90697971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).