1-(1,1,2,2,2-pentafluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane

C8H12F5N2+ — CID 144955124

IUPAC1-(1,1,2,2,2-pentafluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESFC(F)(F)C(F)(F)[N+]12CCN(CC1)CC2
InChIInChI=1S/C8H12F5N2/c9-7(10,11)8(12,13)15-4-1-14(2-5-15)3-6-15/h1-6H2/q+1
InChIKeyMGAXDMKEBSZBJQ-UHFFFAOYSA-N
MW231.19 g/mol
LogP1.29
Rot. Bonds1

About 1-(1,1,2,2,2-pentafluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane

1-(1,1,2,2,2-pentafluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 144955124) has the molecular formula C8H12F5N2+ and a molecular weight of 231.19 g/mol. Its IUPAC name is 1-(1,1,2,2,2-pentafluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(1,1,2,2,2-pentafluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID144955124
Molecular FormulaC8H12F5N2+
Molecular Weight231.19 g/mol
Exact Mass231.09
IUPAC Name1-(1,1,2,2,2-pentafluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESFC(F)(F)C(F)(F)[N+]12CCN(CC1)CC2
InChIInChI=1S/C8H12F5N2/c9-7(10,11)8(12,13)15-4-1-14(2-5-15)3-6-15/h1-6H2/q+1
InChIKeyMGAXDMKEBSZBJQ-UHFFFAOYSA-N
XLogP1.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.19
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-4-aza-1-azoniabicyclo[2.2.2]octane
CID 101191594
1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide
CID 15849982
carbanide;1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane
CID 160568966
1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
CID 15252133
1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;hydroxide;hydrate
CID 173061334
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide;trifluoromethanesulfonate
CID 18984446
tris(1,4-diazabicyclo[2.2.2]octane);trihydrate
CID 139060935
copper(1+);1,4-diazabicyclo[2.2.2]octane
CID 10192600
1-(3-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 171932717
cyclooctane;1,7-diazabicyclo[5.5.3]pentadecane;methane
CID 162186921
prop-2-enyl 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pyrrolidine-1-carboxylate;trifluoromethanesulfonate
CID 22457555
iron;tetrafluoromethane
CID 87267345

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,2-pentafluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-(1,1,2,2,2-pentafluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane (CID 144955124) is 1-(1,1,2,2,2-pentafluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(1,1,2,2,2-pentafluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-(1,1,2,2,2-pentafluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane is FC(F)(F)C(F)(F)[N+]12CCN(CC1)CC2.
What is the InChIKey of 1-(1,1,2,2,2-pentafluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is MGAXDMKEBSZBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F5N2/c9-7(10,11)8(12,13)15-4-1-14(2-5-15)3-6-15/h1-6H2/q+1.
What are the key properties of 1-(1,1,2,2,2-pentafluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
1-(1,1,2,2,2-pentafluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 231.19 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,2-pentafluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 144955124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).