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

C8H15BF8N2O3S — CID 10786117

IUPAC1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;tetrafluoroborate
SMILESC[N+]12CC[N+](F)(CC1)CC2.F[B-](F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H15FN2.CHF3O3S.BF4/c1-9-2-5-10(8,6-3-9)7-4-9;2-1(3,4)8(5,6)7;2-1(3,4)5/h2-7H2,1H3;(H,5,6,7);/q+2;;-1/p-1
InChIKeyHFSOJEFUAYJFSS-UHFFFAOYSA-M
MW382.08 g/mol
LogP1.51
Rot. Bonds

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

1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;tetrafluoroborate (PubChem CID 10786117) has the molecular formula C8H15BF8N2O3S and a molecular weight of 382.08 g/mol. Its IUPAC name is 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;tetrafluoroborate.

Molecular Properties

Compound Name1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;tetrafluoroborate
PubChem CID10786117
Molecular FormulaC8H15BF8N2O3S
Molecular Weight382.08 g/mol
Exact Mass382.08
IUPAC Name1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;tetrafluoroborate
SMILESC[N+]12CC[N+](F)(CC1)CC2.F[B-](F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H15FN2.CHF3O3S.BF4/c1-9-2-5-10(8,6-3-9)7-4-9;2-1(3,4)8(5,6)7;2-1(3,4)5/h2-7H2,1H3;(H,5,6,7);/q+2;;-1/p-1
InChIKeyHFSOJEFUAYJFSS-UHFFFAOYSA-M
XLogP1.51
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.08
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;hexafluorophosphate
CID 10741744
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;tetrafluoroborate?
The IUPAC name of 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;tetrafluoroborate (CID 10786117) is 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;tetrafluoroborate.
What is the SMILES notation for 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;tetrafluoroborate?
The canonical SMILES for 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;tetrafluoroborate is C[N+]12CC[N+](F)(CC1)CC2.F[B-](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;tetrafluoroborate?
The InChIKey is HFSOJEFUAYJFSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15FN2.CHF3O3S.BF4/c1-9-2-5-10(8,6-3-9)7-4-9;2-1(3,4)8(5,6)7;2-1(3,4)5/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;tetrafluoroborate?
1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;tetrafluoroborate has a molecular weight of 382.08 g/mol, XLogP of 1.51, 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;tetrafluoroborate is sourced from PubChem (CID 10786117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).