1-fluoro-4-(2,2,2-trifluoroethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)

C10H14F10N2O6S2 — CID 15252128

IUPAC1-fluoro-4-(2,2,2-trifluoroethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
SMILESFC(F)(F)C[N+]12CC[N+](F)(CC1)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H14F4N2.2CHF3O3S/c9-8(10,11)7-13-1-4-14(12,5-2-13)6-3-13;2*2-1(3,4)8(5,6)7/h1-7H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeyBREANNDRWHGYMP-UHFFFAOYSA-L
MW512.34 g/mol
LogP1.20
Rot. Bonds1

About 1-fluoro-4-(2,2,2-trifluoroethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)

1-fluoro-4-(2,2,2-trifluoroethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (PubChem CID 15252128) has the molecular formula C10H14F10N2O6S2 and a molecular weight of 512.34 g/mol. Its IUPAC name is 1-fluoro-4-(2,2,2-trifluoroethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-fluoro-4-(2,2,2-trifluoroethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
PubChem CID15252128
Molecular FormulaC10H14F10N2O6S2
Molecular Weight512.34 g/mol
Exact Mass512.01
IUPAC Name1-fluoro-4-(2,2,2-trifluoroethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
SMILESFC(F)(F)C[N+]12CC[N+](F)(CC1)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H14F4N2.2CHF3O3S/c9-8(10,11)7-13-1-4-14(12,5-2-13)6-3-13;2*2-1(3,4)8(5,6)7/h1-7H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeyBREANNDRWHGYMP-UHFFFAOYSA-L
XLogP1.20
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.34
LogP ≤ 51.20
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'}

Analyze 1-fluoro-4-(2,2,2-trifluoroethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) with MolForge

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Related Compounds

1-Fluoro-4-methyl-1,4-diazoniabicyclo [2,2,2]octane ditriflate
CID 15252126
1-Chloromethyl-4-aza-1-azoniabicyclo [2,2,2]octane triflate
CID 15252133
1-Chloromethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane bis(trifluoromethanesulfonate)
CID 2773802
[18F]selectfluor bis(triflate)
CID 71520105
Bis(trifluoromethylsulfonyl)azanide;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane
CID 129729417
Trifluoromethylsulfonyl-[4-(trifluoromethylsulfonylazanidyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]azanide
CID 177547058
CID 10715614
CID 10715614
1-Fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;hexafluorophosphate
CID 10741744
1-Fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;tetrafluoroborate
CID 10786117
1-Ethyl-4-fluoro-1,4-diazoniabicyclo[2,2,2]octane ditriflate
CID 10742526
1,4-Difluoro-1,4-diazoniabicyclo[2.2.2]octane bistriflate
CID 15217965
1-Methyl-4-aza-1-azoniabicyclo[2,2,2]octane triflate
CID 15252130

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(2,2,2-trifluoroethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-fluoro-4-(2,2,2-trifluoroethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (CID 15252128) is 1-fluoro-4-(2,2,2-trifluoroethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-fluoro-4-(2,2,2-trifluoroethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-fluoro-4-(2,2,2-trifluoroethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is FC(F)(F)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-(2,2,2-trifluoroethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The InChIKey is BREANNDRWHGYMP-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H14F4N2.2CHF3O3S/c9-8(10,11)7-13-1-4-14(12,5-2-13)6-3-13;2*2-1(3,4)8(5,6)7/h1-7H2;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 1-fluoro-4-(2,2,2-trifluoroethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
1-fluoro-4-(2,2,2-trifluoroethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) has a molecular weight of 512.34 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(2,2,2-trifluoroethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 15252128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).