1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;hexafluorophosphate

C8H15F10N2O3PS — CID 10741744

IUPAC1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;hexafluorophosphate
SMILESC[N+]12CC[N+](F)(CC1)CC2.F[P-](F)(F)(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H15FN2.CHF3O3S.F6P/c1-9-2-5-10(8,6-3-9)7-4-9;2-1(3,4)8(5,6)7;1-7(2,3,4,5)6/h2-7H2,1H3;(H,5,6,7);/q+2;;-1/p-1
InChIKeyXBRXFYWSCYCZIT-UHFFFAOYSA-M
MW440.24 g/mol
LogP3.60
Rot. Bonds

About 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;hexafluorophosphate

1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;hexafluorophosphate (PubChem CID 10741744) has the molecular formula C8H15F10N2O3PS and a molecular weight of 440.24 g/mol. Its IUPAC name is 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;hexafluorophosphate.

Molecular Properties

Compound Name1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;hexafluorophosphate
PubChem CID10741744
Molecular FormulaC8H15F10N2O3PS
Molecular Weight440.24 g/mol
Exact Mass440.04
IUPAC Name1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;hexafluorophosphate
SMILESC[N+]12CC[N+](F)(CC1)CC2.F[P-](F)(F)(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H15FN2.CHF3O3S.F6P/c1-9-2-5-10(8,6-3-9)7-4-9;2-1(3,4)8(5,6)7;1-7(2,3,4,5)6/h2-7H2,1H3;(H,5,6,7);/q+2;;-1/p-1
InChIKeyXBRXFYWSCYCZIT-UHFFFAOYSA-M
XLogP3.60
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.24
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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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Related Compounds

1-Fluoro-4-methyl-1,4-diazoniabicyclo [2,2,2]octane ditriflate
CID 15252126
Bis(trifluoromethylsulfonyl)azanide;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane
CID 129729417
CID 10715614
CID 10715614
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-Fluoro-4-(2,2,2-trifluoroethyl)-1,4-diazoniabicyclo-[2,2,2]octane Ditriflate
CID 15252128
1-Methyl-4-aza-1-azoniabicyclo[2,2,2]octane triflate
CID 15252130
1-(2,2,2-Trifluoroethyl)-4-aza-1-azoniabicyclo [2,2,2]octane triflate
CID 15252135
1-Ethyl-4-aza-1-azoniabicyclo[2,2,2]octane triflate
CID 15252136
2-(4-Aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile;trifluoromethanesulfonate
CID 18984472
Methyl-N-methyl-1,4-diazoniabicyclo[2,2,2]octane Triflate
CID 19911836

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;hexafluorophosphate?
The IUPAC name of 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;hexafluorophosphate (CID 10741744) is 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;hexafluorophosphate.
What is the SMILES notation for 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;hexafluorophosphate?
The canonical SMILES for 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;hexafluorophosphate is C[N+]12CC[N+](F)(CC1)CC2.F[P-](F)(F)(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;trifluoromethanesulfonate;hexafluorophosphate?
The InChIKey is XBRXFYWSCYCZIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15FN2.CHF3O3S.F6P/c1-9-2-5-10(8,6-3-9)7-4-9;2-1(3,4)8(5,6)7;1-7(2,3,4,5)6/h2-7H2,1H3;(H,5,6,7);/q+2;;-1/p-1.
What are the key properties of 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;hexafluorophosphate?
1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;hexafluorophosphate has a molecular weight of 440.24 g/mol, XLogP of 3.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;hexafluorophosphate is sourced from PubChem (CID 10741744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).