1-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-3-ium-3-yl)ethanone

C12H12FN2O+ — CID 87921184

IUPAC1-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-3-ium-3-yl)ethanone
SMILESCc1[nH]cc[n+]1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H11FN2O/c1-9-14-6-7-15(9)8-12(16)10-2-4-11(13)5-3-10/h2-7H,8H2,1H3/p+1
InChIKeyUGVSDUVREVIFRV-UHFFFAOYSA-O
MW219.24 g/mol
LogP1.63
Rot. Bonds3

About 1-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-3-ium-3-yl)ethanone

1-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-3-ium-3-yl)ethanone (PubChem CID 87921184) has the molecular formula C12H12FN2O+ and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-3-ium-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-3-ium-3-yl)ethanone
PubChem CID87921184
Molecular FormulaC12H12FN2O+
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name1-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-3-ium-3-yl)ethanone
SMILESCc1[nH]cc[n+]1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H11FN2O/c1-9-14-6-7-15(9)8-12(16)10-2-4-11(13)5-3-10/h2-7H,8H2,1H3/p+1
InChIKeyUGVSDUVREVIFRV-UHFFFAOYSA-O
XLogP1.63
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958172
N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methyl-1H-imidazol-3-ium-3-yl)acetamide chloride
CID 137222864
2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
CID 5074635
1-(4-fluorophenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanone
CID 5206342
2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(4-fluorophenyl)ethanone bromide
CID 172746376
2-(3-phenacyl-1H-imidazol-3-ium-2-yl)-1-phenylethanone
CID 87884288
2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
CID 174231210
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 8865368
ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride
CID 82018166
2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone
CID 170860197
1-(4-methylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone bromide
CID 118856709
1-(4-fluorophenyl)-4-methylpent-4-en-1-one
CID 70328582

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-3-ium-3-yl)ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-3-ium-3-yl)ethanone (CID 87921184) is 1-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-3-ium-3-yl)ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-3-ium-3-yl)ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-3-ium-3-yl)ethanone is Cc1[nH]cc[n+]1CC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-3-ium-3-yl)ethanone?
The InChIKey is UGVSDUVREVIFRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11FN2O/c1-9-14-6-7-15(9)8-12(16)10-2-4-11(13)5-3-10/h2-7H,8H2,1H3/p+1.
What are the key properties of 1-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-3-ium-3-yl)ethanone?
1-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-3-ium-3-yl)ethanone has a molecular weight of 219.24 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-3-ium-3-yl)ethanone is sourced from PubChem (CID 87921184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).