1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid

C8H16F4N2O3S+2 — CID 87245078

IUPAC1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid
SMILESC[N+]12CC[N+](F)(CC1)CC2.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C7H15FN2.CHF3O3S/c1-9-2-5-10(8,6-3-9)7-4-9;2-1(3,4)8(5,6)7/h2-7H2,1H3;(H,5,6,7)/q+2;
InChIKeyZSWJOTXHCPSUMH-UHFFFAOYSA-N
MW296.29 g/mol
LogP0.56
Rot. Bonds

About 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid

1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid (PubChem CID 87245078) has the molecular formula C8H16F4N2O3S+2 and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid
PubChem CID87245078
Molecular FormulaC8H16F4N2O3S+2
Molecular Weight296.29 g/mol
Exact Mass296.08
IUPAC Name1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid
SMILESC[N+]12CC[N+](F)(CC1)CC2.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C7H15FN2.CHF3O3S/c1-9-2-5-10(8,6-3-9)7-4-9;2-1(3,4)8(5,6)7/h2-7H2,1H3;(H,5,6,7)/q+2;
InChIKeyZSWJOTXHCPSUMH-UHFFFAOYSA-N
XLogP0.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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;trifluoromethanesulfonic acid?
The IUPAC name of 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid (CID 87245078) is 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid?
The canonical SMILES for 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid is C[N+]12CC[N+](F)(CC1)CC2.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid?
The InChIKey is ZSWJOTXHCPSUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15FN2.CHF3O3S/c1-9-2-5-10(8,6-3-9)7-4-9;2-1(3,4)8(5,6)7/h2-7H2,1H3;(H,5,6,7)/q+2;.
What are the key properties of 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid?
1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid has a molecular weight of 296.29 g/mol, XLogP of 0.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid is sourced from PubChem (CID 87245078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).