[2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium;trifluoromethanesulfonate

C14H20F3NO5S — CID 166437227

IUPAC[2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium;trifluoromethanesulfonate
SMILESCOCC(=O)c1ccccc1C[N+](C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H20NO2.CHF3O3S/c1-14(2,3)9-11-7-5-6-8-12(11)13(15)10-16-4;2-1(3,4)8(5,6)7/h5-8H,9-10H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeySLQGLHLJFSERLV-UHFFFAOYSA-M
MW371.38 g/mol
LogP1.77
Rot. Bonds5

About [2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium;trifluoromethanesulfonate

[2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium;trifluoromethanesulfonate (PubChem CID 166437227) has the molecular formula C14H20F3NO5S and a molecular weight of 371.38 g/mol. Its IUPAC name is [2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium;trifluoromethanesulfonate
PubChem CID166437227
Molecular FormulaC14H20F3NO5S
Molecular Weight371.38 g/mol
Exact Mass371.10
IUPAC Name[2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium;trifluoromethanesulfonate
SMILESCOCC(=O)c1ccccc1C[N+](C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H20NO2.CHF3O3S/c1-14(2,3)9-11-7-5-6-8-12(11)13(15)10-16-4;2-1(3,4)8(5,6)7/h5-8H,9-10H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeySLQGLHLJFSERLV-UHFFFAOYSA-M
XLogP1.77
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium;trifluoromethanesulfonate?
The IUPAC name of [2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium;trifluoromethanesulfonate (CID 166437227) is [2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for [2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for [2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium;trifluoromethanesulfonate is COCC(=O)c1ccccc1C[N+](C)(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium;trifluoromethanesulfonate?
The InChIKey is SLQGLHLJFSERLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20NO2.CHF3O3S/c1-14(2,3)9-11-7-5-6-8-12(11)13(15)10-16-4;2-1(3,4)8(5,6)7/h5-8H,9-10H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium;trifluoromethanesulfonate?
[2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium;trifluoromethanesulfonate has a molecular weight of 371.38 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 166437227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).