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

C9H15F7N2O6S2 — CID 15252126

IUPAC1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
SMILESC[N+]12CC[N+](F)(CC1)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H15FN2.2CHF3O3S/c1-9-2-5-10(8,6-3-9)7-4-9;2*2-1(3,4)8(5,6)7/h2-7H2,1H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyDEBZBSFKWQUJFQ-UHFFFAOYSA-L
MW444.35 g/mol
LogP0.26
Rot. Bonds

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

1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (PubChem CID 15252126) has the molecular formula C9H15F7N2O6S2 and a molecular weight of 444.35 g/mol. Its IUPAC name is 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
PubChem CID15252126
Molecular FormulaC9H15F7N2O6S2
Molecular Weight444.35 g/mol
Exact Mass444.03
IUPAC Name1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
SMILESC[N+]12CC[N+](F)(CC1)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H15FN2.2CHF3O3S/c1-9-2-5-10(8,6-3-9)7-4-9;2*2-1(3,4)8(5,6)7/h2-7H2,1H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyDEBZBSFKWQUJFQ-UHFFFAOYSA-L
XLogP0.26
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 50.26
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-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (CID 15252126) is 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is C[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-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The InChIKey is DEBZBSFKWQUJFQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H15FN2.2CHF3O3S/c1-9-2-5-10(8,6-3-9)7-4-9;2*2-1(3,4)8(5,6)7/h2-7H2,1H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) has a molecular weight of 444.35 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 15252126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).