[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate

C9H14F6NO3S+ — CID 90872796

IUPAC[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
SMILESCC1CCC[N+](CC(F)(F)F)(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C9H14F6NO3S/c1-7-3-2-4-16(5-7,6-8(10,11)12)19-20(17,18)9(13,14)15/h7H,2-6H2,1H3/q+1
InChIKeyNHKQPWQQWCUNNQ-UHFFFAOYSA-N
MW330.27 g/mol
LogP2.58
Rot. Bonds3

About [3-methyl-1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate

[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate (PubChem CID 90872796) has the molecular formula C9H14F6NO3S+ and a molecular weight of 330.27 g/mol. Its IUPAC name is [3-methyl-1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
PubChem CID90872796
Molecular FormulaC9H14F6NO3S+
Molecular Weight330.27 g/mol
Exact Mass330.06
IUPAC Name[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
SMILESCC1CCC[N+](CC(F)(F)F)(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C9H14F6NO3S/c1-7-3-2-4-16(5-7,6-8(10,11)12)19-20(17,18)9(13,14)15/h7H,2-6H2,1H3/q+1
InChIKeyNHKQPWQQWCUNNQ-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 52.58
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-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-2-(fluoromethyl)-4,6-dimethylpiperidin-1-ium-1-yl] trifluoromethanesulfonate
CID 57171896
[1-Fluoro-3,5-bis(trifluoromethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
CID 57252359
Piperidin-1-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
CID 58463146
(1-Ethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 87132279
(1,3-Dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 90697971
(1-Propylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 90737204
[4-Methyl-1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
CID 90948798

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate?
The IUPAC name of [3-methyl-1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate (CID 90872796) is [3-methyl-1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-methyl-1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-methyl-1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate is CC1CCC[N+](CC(F)(F)F)(OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of [3-methyl-1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate?
The InChIKey is NHKQPWQQWCUNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6NO3S/c1-7-3-2-4-16(5-7,6-8(10,11)12)19-20(17,18)9(13,14)15/h7H,2-6H2,1H3/q+1.
What are the key properties of [3-methyl-1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate?
[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate has a molecular weight of 330.27 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 90872796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).