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

C8H12F8N2O6S2 — CID 15217965

IUPAC1,4-difluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
SMILESF[N+]12CC[N+](F)(CC1)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H12F2N2.2CHF3O3S/c7-9-1-2-10(8,5-3-9)6-4-9;2*2-1(3,4)8(5,6)7/h1-6H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeyRGFAZEWZEFTHDQ-UHFFFAOYSA-L
MW448.31 g/mol
LogP0.52
Rot. Bonds

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

1,4-difluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (PubChem CID 15217965) has the molecular formula C8H12F8N2O6S2 and a molecular weight of 448.31 g/mol. Its IUPAC name is 1,4-difluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1,4-difluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
PubChem CID15217965
Molecular FormulaC8H12F8N2O6S2
Molecular Weight448.31 g/mol
Exact Mass448.00
IUPAC Name1,4-difluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
SMILESF[N+]12CC[N+](F)(CC1)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H12F2N2.2CHF3O3S/c7-9-1-2-10(8,5-3-9)6-4-9;2*2-1(3,4)8(5,6)7/h1-6H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeyRGFAZEWZEFTHDQ-UHFFFAOYSA-L
XLogP0.52
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', '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 1,4-difluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The IUPAC name of 1,4-difluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (CID 15217965) is 1,4-difluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1,4-difluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1,4-difluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is F[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 1,4-difluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The InChIKey is RGFAZEWZEFTHDQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H12F2N2.2CHF3O3S/c7-9-1-2-10(8,5-3-9)6-4-9;2*2-1(3,4)8(5,6)7/h1-6H2;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 1,4-difluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
1,4-difluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) has a molecular weight of 448.31 g/mol, XLogP of 0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 15217965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).