2,2,2-trifluoroethyl 2-(2-anilinoethenyl)-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide

C22H23F3IN3O2 — CID 72728982

IUPAC2,2,2-trifluoroethyl 2-(2-anilinoethenyl)-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide
SMILESCCn1c(C=CNc2ccccc2)[n+](CC)c2ccc(C(=O)OCC(F)(F)F)cc21.[I-]
InChIInChI=1S/C22H22F3N3O2.HI/c1-3-27-18-11-10-16(21(29)30-15-22(23,24)25)14-19(18)28(4-2)20(27)12-13-26-17-8-6-5-7-9-17;/h5-14H,3-4,15H2,1-2H3;1H
InChIKeyYGHBAGYXPANGKL-UHFFFAOYSA-N
MW545.34 g/mol
LogP1.77
Rot. Bonds7

About 2,2,2-trifluoroethyl 2-(2-anilinoethenyl)-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide

2,2,2-trifluoroethyl 2-(2-anilinoethenyl)-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide (PubChem CID 72728982) has the molecular formula C22H23F3IN3O2 and a molecular weight of 545.34 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(2-anilinoethenyl)-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(2-anilinoethenyl)-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide
PubChem CID72728982
Molecular FormulaC22H23F3IN3O2
Molecular Weight545.34 g/mol
Exact Mass545.08
IUPAC Name2,2,2-trifluoroethyl 2-(2-anilinoethenyl)-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide
SMILESCCn1c(C=CNc2ccccc2)[n+](CC)c2ccc(C(=O)OCC(F)(F)F)cc21.[I-]
InChIInChI=1S/C22H22F3N3O2.HI/c1-3-27-18-11-10-16(21(29)30-15-22(23,24)25)14-19(18)28(4-2)20(27)12-13-26-17-8-6-5-7-9-17;/h5-14H,3-4,15H2,1-2H3;1H
InChIKeyYGHBAGYXPANGKL-UHFFFAOYSA-N
XLogP1.77
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.34
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-(2-anilinoethenyl)-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide?
The IUPAC name of 2,2,2-trifluoroethyl 2-(2-anilinoethenyl)-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide (CID 72728982) is 2,2,2-trifluoroethyl 2-(2-anilinoethenyl)-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(2-anilinoethenyl)-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(2-anilinoethenyl)-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide is CCn1c(C=CNc2ccccc2)[n+](CC)c2ccc(C(=O)OCC(F)(F)F)cc21.[I-].
What is the InChIKey of 2,2,2-trifluoroethyl 2-(2-anilinoethenyl)-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide?
The InChIKey is YGHBAGYXPANGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2.HI/c1-3-27-18-11-10-16(21(29)30-15-22(23,24)25)14-19(18)28(4-2)20(27)12-13-26-17-8-6-5-7-9-17;/h5-14H,3-4,15H2,1-2H3;1H.
What are the key properties of 2,2,2-trifluoroethyl 2-(2-anilinoethenyl)-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide?
2,2,2-trifluoroethyl 2-(2-anilinoethenyl)-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide has a molecular weight of 545.34 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(2-anilinoethenyl)-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide is sourced from PubChem (CID 72728982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).