2-pyrrolidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate

C7H11F3N2O3S — CID 71306280

IUPAC2-pyrrolidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate
SMILESN#CC[NH+]1CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H10N2.CHF3O3S/c7-3-6-8-4-1-2-5-8;2-1(3,4)8(5,6)7/h1-2,4-6H2;(H,5,6,7)
InChIKeyONSASHBHHZNQQZ-UHFFFAOYSA-N
MW260.24 g/mol
LogP-0.76
Rot. Bonds1

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

2-pyrrolidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate (PubChem CID 71306280) has the molecular formula C7H11F3N2O3S and a molecular weight of 260.24 g/mol. Its IUPAC name is 2-pyrrolidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-pyrrolidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate
PubChem CID71306280
Molecular FormulaC7H11F3N2O3S
Molecular Weight260.24 g/mol
Exact Mass260.04
IUPAC Name2-pyrrolidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate
SMILESN#CC[NH+]1CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H10N2.CHF3O3S/c7-3-6-8-4-1-2-5-8;2-1(3,4)8(5,6)7/h1-2,4-6H2;(H,5,6,7)
InChIKeyONSASHBHHZNQQZ-UHFFFAOYSA-N
XLogP-0.76
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 5-0.76
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-pyrrolidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate?
The IUPAC name of 2-pyrrolidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate (CID 71306280) is 2-pyrrolidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate.
What is the SMILES notation for 2-pyrrolidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate?
The canonical SMILES for 2-pyrrolidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate is N#CC[NH+]1CCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-pyrrolidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate?
The InChIKey is ONSASHBHHZNQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2.CHF3O3S/c7-3-6-8-4-1-2-5-8;2-1(3,4)8(5,6)7/h1-2,4-6H2;(H,5,6,7).
What are the key properties of 2-pyrrolidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate?
2-pyrrolidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate has a molecular weight of 260.24 g/mol, XLogP of -0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ium-1-ylacetonitrile;trifluoromethanesulfonate is sourced from PubChem (CID 71306280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).