1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone

C19H15F2N2O2+ — CID 10409918

IUPAC1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
SMILESO=C(Cn1cc[n+](CC(=O)c2ccc(F)cc2)c1)c1ccc(F)cc1
InChIInChI=1S/C19H15F2N2O2/c20-16-5-1-14(2-6-16)18(24)11-22-9-10-23(13-22)12-19(25)15-3-7-17(21)8-4-15/h1-10,13H,11-12H2/q+1
InChIKeyQLGPAVNPSOOHIZ-UHFFFAOYSA-N
MW341.34 g/mol
LogP2.82
Rot. Bonds6

About 1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone

1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone (PubChem CID 10409918) has the molecular formula C19H15F2N2O2+ and a molecular weight of 341.34 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
PubChem CID10409918
Molecular FormulaC19H15F2N2O2+
Molecular Weight341.34 g/mol
Exact Mass341.11
IUPAC Name1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
SMILESO=C(Cn1cc[n+](CC(=O)c2ccc(F)cc2)c1)c1ccc(F)cc1
InChIInChI=1S/C19H15F2N2O2/c20-16-5-1-14(2-6-16)18(24)11-22-9-10-23(13-22)12-19(25)15-3-7-17(21)8-4-15/h1-10,13H,11-12H2/q+1
InChIKeyQLGPAVNPSOOHIZ-UHFFFAOYSA-N
XLogP2.82
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409474
2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 10385378
2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide
CID 87925530
2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
CID 174231210
2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone
CID 170860197
2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
CID 5074635
2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride
CID 87584554
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 8865368
1-[4-(aminomethyl)phenyl]-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide
CID 174261434
2-(3-methylimidazol-3-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 155817951
1-(3-chlorophenyl)-2-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 87987175
1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126957097

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone (CID 10409918) is 1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone is O=C(Cn1cc[n+](CC(=O)c2ccc(F)cc2)c1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone?
The InChIKey is QLGPAVNPSOOHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N2O2/c20-16-5-1-14(2-6-16)18(24)11-22-9-10-23(13-22)12-19(25)15-3-7-17(21)8-4-15/h1-10,13H,11-12H2/q+1.
What are the key properties of 1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone?
1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone has a molecular weight of 341.34 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone is sourced from PubChem (CID 10409918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).