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

C9H14ClF7N2O6S2 — CID 2773802

IUPAC1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
SMILESF[N+]12CC[N+](CCl)(CC1)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H14ClFN2.2CHF3O3S/c8-7-10-1-4-11(9,5-2-10)6-3-10;2*2-1(3,4)8(5,6)7/h1-7H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeyZBNYOLKEKKOKCU-UHFFFAOYSA-L
MW478.79 g/mol
LogP0.83
Rot. Bonds1

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

1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (PubChem CID 2773802) has the molecular formula C9H14ClF7N2O6S2 and a molecular weight of 478.79 g/mol. Its IUPAC name is 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
PubChem CID2773802
Molecular FormulaC9H14ClF7N2O6S2
Molecular Weight478.79 g/mol
Exact Mass477.99
IUPAC Name1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
SMILESF[N+]12CC[N+](CCl)(CC1)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H14ClFN2.2CHF3O3S/c8-7-10-1-4-11(9,5-2-10)6-3-10;2*2-1(3,4)8(5,6)7/h1-7H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeyZBNYOLKEKKOKCU-UHFFFAOYSA-L
XLogP0.83
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.79
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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'}

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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
[18F]selectfluor bis(triflate)
CID 71520105
Bis(trifluoromethylsulfonyl)azanide;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane
CID 129729417
CID 10715614
CID 10715614
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-(2,2,2-Trifluoroethyl)-4-aza-1-azoniabicyclo [2,2,2]octane triflate
CID 15252135
Methyl-N-methyl-1,4-diazoniabicyclo[2,2,2]octane Triflate
CID 19911836
1,4-Diethyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
CID 140359603
1,4-Diazabicyclo[2.2.2]octane;bis(trifluoromethanesulfonic acid)
CID 171923021

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (CID 2773802) is 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is F[N+]12CC[N+](CCl)(CC1)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The InChIKey is ZBNYOLKEKKOKCU-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H14ClFN2.2CHF3O3S/c8-7-10-1-4-11(9,5-2-10)6-3-10;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-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) has a molecular weight of 478.79 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 2773802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).