1-(2,2,2-trifluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate

C9H14F6N2O3S — CID 15252135

IUPAC1-(2,2,2-trifluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
SMILESFC(F)(F)C[N+]12CCN(CC1)CC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H14F3N2.CHF3O3S/c9-8(10,11)7-13-4-1-12(2-5-13)3-6-13;2-1(3,4)8(5,6)7/h1-7H2;(H,5,6,7)/q+1;/p-1
InChIKeyPIZTUWXDUYCMBM-UHFFFAOYSA-M
MW344.28 g/mol
LogP0.75
Rot. Bonds1

About 1-(2,2,2-trifluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate

1-(2,2,2-trifluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate (PubChem CID 15252135) has the molecular formula C9H14F6N2O3S and a molecular weight of 344.28 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
PubChem CID15252135
Molecular FormulaC9H14F6N2O3S
Molecular Weight344.28 g/mol
Exact Mass344.06
IUPAC Name1-(2,2,2-trifluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
SMILESFC(F)(F)C[N+]12CCN(CC1)CC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H14F3N2.CHF3O3S/c9-8(10,11)7-13-4-1-12(2-5-13)3-6-13;2-1(3,4)8(5,6)7/h1-7H2;(H,5,6,7)/q+1;/p-1
InChIKeyPIZTUWXDUYCMBM-UHFFFAOYSA-M
XLogP0.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
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
4-Aza-1-azoniabicyclo[2.2.2]octan-1-yl(trifluoromethylsulfonyl)azanide
CID 177855066
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate?
The IUPAC name of 1-(2,2,2-trifluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate (CID 15252135) is 1-(2,2,2-trifluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate is FC(F)(F)C[N+]12CCN(CC1)CC2.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate?
The InChIKey is PIZTUWXDUYCMBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14F3N2.CHF3O3S/c9-8(10,11)7-13-4-1-12(2-5-13)3-6-13;2-1(3,4)8(5,6)7/h1-7H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-(2,2,2-trifluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate?
1-(2,2,2-trifluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate has a molecular weight of 344.28 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate is sourced from PubChem (CID 15252135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).