1-ethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)

C10H17F7N2O6S2 — CID 10742526

IUPAC1-ethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
SMILESCC[N+]12CC[N+](F)(CC1)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H17FN2.2CHF3O3S/c1-2-10-3-6-11(9,7-4-10)8-5-10;2*2-1(3,4)8(5,6)7/h2-8H2,1H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyXRHAWRZPRKPZQY-UHFFFAOYSA-L
MW458.37 g/mol
LogP0.65
Rot. Bonds1

About 1-ethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)

1-ethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (PubChem CID 10742526) has the molecular formula C10H17F7N2O6S2 and a molecular weight of 458.37 g/mol. Its IUPAC name is 1-ethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-ethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
PubChem CID10742526
Molecular FormulaC10H17F7N2O6S2
Molecular Weight458.37 g/mol
Exact Mass458.04
IUPAC Name1-ethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
SMILESCC[N+]12CC[N+](F)(CC1)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H17FN2.2CHF3O3S/c1-2-10-3-6-11(9,7-4-10)8-5-10;2*2-1(3,4)8(5,6)7/h2-8H2,1H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyXRHAWRZPRKPZQY-UHFFFAOYSA-L
XLogP0.65
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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 1-ethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-ethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (CID 10742526) is 1-ethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-ethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-ethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is CC[N+]12CC[N+](F)(CC1)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-ethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The InChIKey is XRHAWRZPRKPZQY-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H17FN2.2CHF3O3S/c1-2-10-3-6-11(9,7-4-10)8-5-10;2*2-1(3,4)8(5,6)7/h2-8H2,1H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 1-ethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
1-ethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) has a molecular weight of 458.37 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 10742526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).