2-piperidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate

C8H13F3N2O3S — CID 87392867

IUPAC2-piperidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate
SMILESN#CC[NH+]1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H12N2.CHF3O3S/c8-4-7-9-5-2-1-3-6-9;2-1(3,4)8(5,6)7/h1-3,5-7H2;(H,5,6,7)
InChIKeyDUSHQROJSFJSPX-UHFFFAOYSA-N
MW274.26 g/mol
LogP-0.37
Rot. Bonds1

About 2-piperidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate

2-piperidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate (PubChem CID 87392867) has the molecular formula C8H13F3N2O3S and a molecular weight of 274.26 g/mol. Its IUPAC name is 2-piperidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-piperidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate
PubChem CID87392867
Molecular FormulaC8H13F3N2O3S
Molecular Weight274.26 g/mol
Exact Mass274.06
IUPAC Name2-piperidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate
SMILESN#CC[NH+]1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H12N2.CHF3O3S/c8-4-7-9-5-2-1-3-6-9;2-1(3,4)8(5,6)7/h1-3,5-7H2;(H,5,6,7)
InChIKeyDUSHQROJSFJSPX-UHFFFAOYSA-N
XLogP-0.37
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'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 2-piperidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate?
The IUPAC name of 2-piperidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate (CID 87392867) is 2-piperidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate.
What is the SMILES notation for 2-piperidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate?
The canonical SMILES for 2-piperidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate is N#CC[NH+]1CCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-piperidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate?
The InChIKey is DUSHQROJSFJSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.CHF3O3S/c8-4-7-9-5-2-1-3-6-9;2-1(3,4)8(5,6)7/h1-3,5-7H2;(H,5,6,7).
What are the key properties of 2-piperidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate?
2-piperidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate has a molecular weight of 274.26 g/mol, XLogP of -0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate is sourced from PubChem (CID 87392867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).