[2-(trifluoromethyl)phenyl] 1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxylate

C18H13F3N3O3+ — CID 175184104

IUPAC[2-(trifluoromethyl)phenyl] 1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxylate
SMILESN#CCC[n+]1c(O)c(C(=O)Oc2ccccc2C(F)(F)F)n2ccccc21
InChIInChI=1S/C18H12F3N3O3/c19-18(20,21)12-6-1-2-7-13(12)27-17(26)15-16(25)24(11-5-9-22)14-8-3-4-10-23(14)15/h1-4,6-8,10H,5,11H2/p+1
InChIKeyHGDLVZOLFNNBMA-UHFFFAOYSA-O
MW376.31 g/mol
LogP3.08
Rot. Bonds4

About [2-(trifluoromethyl)phenyl] 1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxylate

[2-(trifluoromethyl)phenyl] 1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxylate (PubChem CID 175184104) has the molecular formula C18H13F3N3O3+ and a molecular weight of 376.31 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl] 1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl] 1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxylate
PubChem CID175184104
Molecular FormulaC18H13F3N3O3+
Molecular Weight376.31 g/mol
Exact Mass376.09
IUPAC Name[2-(trifluoromethyl)phenyl] 1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxylate
SMILESN#CCC[n+]1c(O)c(C(=O)Oc2ccccc2C(F)(F)F)n2ccccc21
InChIInChI=1S/C18H12F3N3O3/c19-18(20,21)12-6-1-2-7-13(12)27-17(26)15-16(25)24(11-5-9-22)14-8-3-4-10-23(14)15/h1-4,6-8,10H,5,11H2/p+1
InChIKeyHGDLVZOLFNNBMA-UHFFFAOYSA-O
XLogP3.08
TPSA78.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl] 1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxylate?
The IUPAC name of [2-(trifluoromethyl)phenyl] 1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxylate (CID 175184104) is [2-(trifluoromethyl)phenyl] 1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxylate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl] 1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxylate?
The canonical SMILES for [2-(trifluoromethyl)phenyl] 1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxylate is N#CCC[n+]1c(O)c(C(=O)Oc2ccccc2C(F)(F)F)n2ccccc21.
What is the InChIKey of [2-(trifluoromethyl)phenyl] 1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxylate?
The InChIKey is HGDLVZOLFNNBMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H12F3N3O3/c19-18(20,21)12-6-1-2-7-13(12)27-17(26)15-16(25)24(11-5-9-22)14-8-3-4-10-23(14)15/h1-4,6-8,10H,5,11H2/p+1.
What are the key properties of [2-(trifluoromethyl)phenyl] 1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxylate?
[2-(trifluoromethyl)phenyl] 1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxylate has a molecular weight of 376.31 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl] 1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 175184104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).