1-oxido-2,3-bis[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-1-ium

C21H12F6N2O — CID 162539384

IUPAC1-oxido-2,3-bis[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-1-ium
SMILES[O-][n+]1c(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)n2ccccc21
InChIInChI=1S/C21H12F6N2O/c22-20(23,24)15-8-4-13(5-9-15)18-19(29(30)17-3-1-2-12-28(17)18)14-6-10-16(11-7-14)21(25,26)27/h1-12H
InChIKeyJKJBMSWQZLVXPB-UHFFFAOYSA-N
MW422.33 g/mol
LogP5.94
Rot. Bonds2

About 1-oxido-2,3-bis[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-1-ium

1-oxido-2,3-bis[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-1-ium (PubChem CID 162539384) has the molecular formula C21H12F6N2O and a molecular weight of 422.33 g/mol. Its IUPAC name is 1-oxido-2,3-bis[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-1-ium.

Molecular Properties

Compound Name1-oxido-2,3-bis[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-1-ium
PubChem CID162539384
Molecular FormulaC21H12F6N2O
Molecular Weight422.33 g/mol
Exact Mass422.09
IUPAC Name1-oxido-2,3-bis[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-1-ium
SMILES[O-][n+]1c(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)n2ccccc21
InChIInChI=1S/C21H12F6N2O/c22-20(23,24)15-8-4-13(5-9-15)18-19(29(30)17-3-1-2-12-28(17)18)14-6-10-16(11-7-14)21(25,26)27/h1-12H
InChIKeyJKJBMSWQZLVXPB-UHFFFAOYSA-N
XLogP5.94
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxido-2,3-bis[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-1-ium?
The IUPAC name of 1-oxido-2,3-bis[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-1-ium (CID 162539384) is 1-oxido-2,3-bis[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-1-ium.
What is the SMILES notation for 1-oxido-2,3-bis[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-1-ium?
The canonical SMILES for 1-oxido-2,3-bis[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-1-ium is [O-][n+]1c(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)n2ccccc21.
What is the InChIKey of 1-oxido-2,3-bis[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-1-ium?
The InChIKey is JKJBMSWQZLVXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6N2O/c22-20(23,24)15-8-4-13(5-9-15)18-19(29(30)17-3-1-2-12-28(17)18)14-6-10-16(11-7-14)21(25,26)27/h1-12H.
What are the key properties of 1-oxido-2,3-bis[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-1-ium?
1-oxido-2,3-bis[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-1-ium has a molecular weight of 422.33 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-2,3-bis[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-1-ium is sourced from PubChem (CID 162539384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).