methyl 2-methoxy-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-3-carboxylate

C12H12F3N2O3+ — CID 142458466

IUPACmethyl 2-methoxy-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1c(OC)[n+](CC(F)(F)F)c2ccccn12
InChIInChI=1S/C12H12F3N2O3/c1-19-10-9(11(18)20-2)16-6-4-3-5-8(16)17(10)7-12(13,14)15/h3-6H,7H2,1-2H3/q+1
InChIKeyRBVGTSAUXQBBOW-UHFFFAOYSA-N
MW289.23 g/mol
LogP1.58
Rot. Bonds3

About methyl 2-methoxy-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-3-carboxylate

methyl 2-methoxy-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-3-carboxylate (PubChem CID 142458466) has the molecular formula C12H12F3N2O3+ and a molecular weight of 289.23 g/mol. Its IUPAC name is methyl 2-methoxy-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methoxy-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-3-carboxylate
PubChem CID142458466
Molecular FormulaC12H12F3N2O3+
Molecular Weight289.23 g/mol
Exact Mass289.08
IUPAC Namemethyl 2-methoxy-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1c(OC)[n+](CC(F)(F)F)c2ccccn12
InChIInChI=1S/C12H12F3N2O3/c1-19-10-9(11(18)20-2)16-6-4-3-5-8(16)17(10)7-12(13,14)15/h3-6H,7H2,1-2H3/q+1
InChIKeyRBVGTSAUXQBBOW-UHFFFAOYSA-N
XLogP1.58
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-3-carboxylate?
The IUPAC name of methyl 2-methoxy-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-3-carboxylate (CID 142458466) is methyl 2-methoxy-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-3-carboxylate.
What is the SMILES notation for methyl 2-methoxy-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-3-carboxylate?
The canonical SMILES for methyl 2-methoxy-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-3-carboxylate is COC(=O)c1c(OC)[n+](CC(F)(F)F)c2ccccn12.
What is the InChIKey of methyl 2-methoxy-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-3-carboxylate?
The InChIKey is RBVGTSAUXQBBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N2O3/c1-19-10-9(11(18)20-2)16-6-4-3-5-8(16)17(10)7-12(13,14)15/h3-6H,7H2,1-2H3/q+1.
What are the key properties of methyl 2-methoxy-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-3-carboxylate?
methyl 2-methoxy-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-3-carboxylate has a molecular weight of 289.23 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 142458466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).