1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate

C8H14ClF3N2O3S — CID 15252133

IUPAC1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
SMILESClC[N+]12CCN(CC1)CC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H14ClN2.CHF3O3S/c8-7-10-4-1-9(2-5-10)3-6-10;2-1(3,4)8(5,6)7/h1-7H2;(H,5,6,7)/q+1;/p-1
InChIKeyUYEBBMJAECAPJK-UHFFFAOYSA-M
MW310.73 g/mol
LogP0.38
Rot. Bonds1

About 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate

1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate (PubChem CID 15252133) has the molecular formula C8H14ClF3N2O3S and a molecular weight of 310.73 g/mol. Its IUPAC name is 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
PubChem CID15252133
Molecular FormulaC8H14ClF3N2O3S
Molecular Weight310.73 g/mol
Exact Mass310.04
IUPAC Name1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
SMILESClC[N+]12CCN(CC1)CC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H14ClN2.CHF3O3S/c8-7-10-4-1-9(2-5-10)3-6-10;2-1(3,4)8(5,6)7/h1-7H2;(H,5,6,7)/q+1;/p-1
InChIKeyUYEBBMJAECAPJK-UHFFFAOYSA-M
XLogP0.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.73
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate?
The IUPAC name of 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate (CID 15252133) is 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate.
What is the SMILES notation for 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate?
The canonical SMILES for 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate is ClC[N+]12CCN(CC1)CC2.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate?
The InChIKey is UYEBBMJAECAPJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14ClN2.CHF3O3S/c8-7-10-4-1-9(2-5-10)3-6-10;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-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate?
1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate has a molecular weight of 310.73 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate is sourced from PubChem (CID 15252133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).