1-ethylpiperidin-1-ium;trifluoromethanesulfonate

C8H16F3NO3S — CID 23134843

IUPAC1-ethylpiperidin-1-ium;trifluoromethanesulfonate
SMILESCC[NH+]1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H15N.CHF3O3S/c1-2-8-6-4-3-5-7-8;2-1(3,4)8(5,6)7/h2-7H2,1H3;(H,5,6,7)
InChIKeyFKYPNJNKCZSLEY-UHFFFAOYSA-N
MW263.28 g/mol
LogP0.13
Rot. Bonds1

About 1-ethylpiperidin-1-ium;trifluoromethanesulfonate

1-ethylpiperidin-1-ium;trifluoromethanesulfonate (PubChem CID 23134843) has the molecular formula C8H16F3NO3S and a molecular weight of 263.28 g/mol. Its IUPAC name is 1-ethylpiperidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-ethylpiperidin-1-ium;trifluoromethanesulfonate
PubChem CID23134843
Molecular FormulaC8H16F3NO3S
Molecular Weight263.28 g/mol
Exact Mass263.08
IUPAC Name1-ethylpiperidin-1-ium;trifluoromethanesulfonate
SMILESCC[NH+]1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H15N.CHF3O3S/c1-2-8-6-4-3-5-7-8;2-1(3,4)8(5,6)7/h2-7H2,1H3;(H,5,6,7)
InChIKeyFKYPNJNKCZSLEY-UHFFFAOYSA-N
XLogP0.13
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethylpiperidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-ethylpiperidin-1-ium;trifluoromethanesulfonate (CID 23134843) is 1-ethylpiperidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-ethylpiperidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-ethylpiperidin-1-ium;trifluoromethanesulfonate is CC[NH+]1CCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-ethylpiperidin-1-ium;trifluoromethanesulfonate?
The InChIKey is FKYPNJNKCZSLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N.CHF3O3S/c1-2-8-6-4-3-5-7-8;2-1(3,4)8(5,6)7/h2-7H2,1H3;(H,5,6,7).
What are the key properties of 1-ethylpiperidin-1-ium;trifluoromethanesulfonate?
1-ethylpiperidin-1-ium;trifluoromethanesulfonate has a molecular weight of 263.28 g/mol, XLogP of 0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpiperidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 23134843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).