1-ethenyl-3-[2-(4-fluorophenoxy)ethyl]benzimidazol-3-ium

C17H16FN2O+ — CID 8855104

IUPAC1-ethenyl-3-[2-(4-fluorophenoxy)ethyl]benzimidazol-3-ium
SMILESC=Cn1c[n+](CCOc2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C17H16FN2O/c1-2-19-13-20(17-6-4-3-5-16(17)19)11-12-21-15-9-7-14(18)8-10-15/h2-10,13H,1,11-12H2/q+1
InChIKeyGPMCIOGRUVETAL-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.25
Rot. Bonds5

About 1-ethenyl-3-[2-(4-fluorophenoxy)ethyl]benzimidazol-3-ium

1-ethenyl-3-[2-(4-fluorophenoxy)ethyl]benzimidazol-3-ium (PubChem CID 8855104) has the molecular formula C17H16FN2O+ and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-ethenyl-3-[2-(4-fluorophenoxy)ethyl]benzimidazol-3-ium.

Molecular Properties

Compound Name1-ethenyl-3-[2-(4-fluorophenoxy)ethyl]benzimidazol-3-ium
PubChem CID8855104
Molecular FormulaC17H16FN2O+
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name1-ethenyl-3-[2-(4-fluorophenoxy)ethyl]benzimidazol-3-ium
SMILESC=Cn1c[n+](CCOc2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C17H16FN2O/c1-2-19-13-20(17-6-4-3-5-16(17)19)11-12-21-15-9-7-14(18)8-10-15/h2-10,13H,1,11-12H2/q+1
InChIKeyGPMCIOGRUVETAL-UHFFFAOYSA-N
XLogP3.25
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethenyl-3-[2-(4-fluorophenoxy)ethyl]benzimidazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3-bromophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium
CID 8855115
2-(3-ethenylbenzimidazol-1-ium-1-yl)-N,N-dimethylacetamide
CID 8854832
1-fluoro-4-[2-(2-methylphenoxy)ethoxy]benzene
CID 59416560
1-prop-2-enyl-3-[3-(3-prop-2-enylbenzimidazol-1-ium-1-yl)propyl]benzimidazol-3-ium dibromide
CID 139240998
1-(2-phenoxyethyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride
CID 44660355
2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 8856281
4-[2-(3-ethenylbenzimidazol-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 8855137
1-[2-(4-fluorophenoxy)ethyl]quinoxalin-2-one
CID 2525579
(2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 806367
2-[2-(4-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 2230352
3-(4-fluorophenoxy)propylazanium
CID 42036216
1-fluoro-4-[2-(4-iodophenoxy)ethoxy]benzene
CID 141496951

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3-[2-(4-fluorophenoxy)ethyl]benzimidazol-3-ium?
The IUPAC name of 1-ethenyl-3-[2-(4-fluorophenoxy)ethyl]benzimidazol-3-ium (CID 8855104) is 1-ethenyl-3-[2-(4-fluorophenoxy)ethyl]benzimidazol-3-ium.
What is the SMILES notation for 1-ethenyl-3-[2-(4-fluorophenoxy)ethyl]benzimidazol-3-ium?
The canonical SMILES for 1-ethenyl-3-[2-(4-fluorophenoxy)ethyl]benzimidazol-3-ium is C=Cn1c[n+](CCOc2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 1-ethenyl-3-[2-(4-fluorophenoxy)ethyl]benzimidazol-3-ium?
The InChIKey is GPMCIOGRUVETAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN2O/c1-2-19-13-20(17-6-4-3-5-16(17)19)11-12-21-15-9-7-14(18)8-10-15/h2-10,13H,1,11-12H2/q+1.
What are the key properties of 1-ethenyl-3-[2-(4-fluorophenoxy)ethyl]benzimidazol-3-ium?
1-ethenyl-3-[2-(4-fluorophenoxy)ethyl]benzimidazol-3-ium has a molecular weight of 283.33 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-[2-(4-fluorophenoxy)ethyl]benzimidazol-3-ium is sourced from PubChem (CID 8855104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).