(2-chloro-1,3-dimethylimidazolidin-1-ium-1-yl) trifluoromethanesulfonate

C6H11ClF3N2O3S+ — CID 87780194

IUPAC(2-chloro-1,3-dimethylimidazolidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCN1CC[N+](C)(OS(=O)(=O)C(F)(F)F)C1Cl
InChIInChI=1S/C6H11ClF3N2O3S/c1-11-3-4-12(2,5(11)7)15-16(13,14)6(8,9)10/h5H,3-4H2,1-2H3/q+1
InChIKeyALIKZOZFBZQYKX-UHFFFAOYSA-N
MW283.68 g/mol
LogP0.68
Rot. Bonds2

About (2-chloro-1,3-dimethylimidazolidin-1-ium-1-yl) trifluoromethanesulfonate

(2-chloro-1,3-dimethylimidazolidin-1-ium-1-yl) trifluoromethanesulfonate (PubChem CID 87780194) has the molecular formula C6H11ClF3N2O3S+ and a molecular weight of 283.68 g/mol. Its IUPAC name is (2-chloro-1,3-dimethylimidazolidin-1-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-chloro-1,3-dimethylimidazolidin-1-ium-1-yl) trifluoromethanesulfonate
PubChem CID87780194
Molecular FormulaC6H11ClF3N2O3S+
Molecular Weight283.68 g/mol
Exact Mass283.01
IUPAC Name(2-chloro-1,3-dimethylimidazolidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCN1CC[N+](C)(OS(=O)(=O)C(F)(F)F)C1Cl
InChIInChI=1S/C6H11ClF3N2O3S/c1-11-3-4-12(2,5(11)7)15-16(13,14)6(8,9)10/h5H,3-4H2,1-2H3/q+1
InChIKeyALIKZOZFBZQYKX-UHFFFAOYSA-N
XLogP0.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.68
LogP ≤ 50.68
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': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-1,3-dimethylimidazolidin-1-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (2-chloro-1,3-dimethylimidazolidin-1-ium-1-yl) trifluoromethanesulfonate (CID 87780194) is (2-chloro-1,3-dimethylimidazolidin-1-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-chloro-1,3-dimethylimidazolidin-1-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-chloro-1,3-dimethylimidazolidin-1-ium-1-yl) trifluoromethanesulfonate is CN1CC[N+](C)(OS(=O)(=O)C(F)(F)F)C1Cl.
What is the InChIKey of (2-chloro-1,3-dimethylimidazolidin-1-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is ALIKZOZFBZQYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClF3N2O3S/c1-11-3-4-12(2,5(11)7)15-16(13,14)6(8,9)10/h5H,3-4H2,1-2H3/q+1.
What are the key properties of (2-chloro-1,3-dimethylimidazolidin-1-ium-1-yl) trifluoromethanesulfonate?
(2-chloro-1,3-dimethylimidazolidin-1-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 283.68 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1,3-dimethylimidazolidin-1-ium-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87780194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).