1-[(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]ethanone

C13H15FN2O3 — CID 8932818

IUPAC1-[(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]ethanone
SMILESCC(=O)[C@@]1(C)N(O)[C@H](C)C(c2ccc(F)cc2)=[N+]1[O-]
InChIInChI=1S/C13H15FN2O3/c1-8-12(10-4-6-11(14)7-5-10)16(19)13(3,9(2)17)15(8)18/h4-8,18H,1-3H3/t8-,13+/m1/s1
InChIKeySHHIFSUPLLTMAF-OQPBUACISA-N
MW266.27 g/mol
LogP1.52
Rot. Bonds2

About 1-[(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]ethanone

1-[(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]ethanone (PubChem CID 8932818) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is 1-[(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]ethanone
PubChem CID8932818
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name1-[(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]ethanone
SMILESCC(=O)[C@@]1(C)N(O)[C@H](C)C(c2ccc(F)cc2)=[N+]1[O-]
InChIInChI=1S/C13H15FN2O3/c1-8-12(10-4-6-11(14)7-5-10)16(19)13(3,9(2)17)15(8)18/h4-8,18H,1-3H3/t8-,13+/m1/s1
InChIKeySHHIFSUPLLTMAF-OQPBUACISA-N
XLogP1.52
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-3-phenyl-1,4-diazaspiro[4.5]dec-3-en-1-ol 4-oxide
CID 2888441
2-Methyl-3-phenyl-1,4-diazaspiro[4.4]non-3-en-1-ol 4-oxide
CID 2887657
1-hydroxy-2,2,5-trimethyl-4-phenyl-2,5-dihydro-1H-imidazole 3-oxide
CID 3151815
1-[5-(4-Fluorophenyl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethanone
CID 2872275
2-ethyl-2,5-dimethyl-4-phenyl-2,5-dihydro-1H-imidazol-1-ol 3-oxide
CID 2887526
2-(4-Fluorophenyl)-4-hydroxy-3,3-dimethyl-1,4-diazaspiro[4.5]dec-1-en-6-one 1-oxide
CID 3790296
2-benzoyl-4-(4-fluorophenyl)-1-hydroxy-2,5-dimethyl-2,5-dihydro-1H-imidazol-3-ium-3-olate
CID 5044042
1-[2-(4-Fluorophenyl)-6-methyl-3,5,6,8a-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethanone
CID 91521284
1-Hydroxy-2-acetyl-2,5,5-trimethyl-4-phenyl-3-imidazoline 3-oxide
CID 12949104
1-Hydroxy-2,5-di-methyl-4-phenyl-3-imidazoline 3-oxide
CID 121223465
2-Acetyl-4-phenyl-3-imidazoline 3-oxide
CID 129811554
1-Hydroxy-5-methyl-4-phenyl-2,5-dihydro-1h-imidazole-2-carboxylic acid 3-oxide
CID 169502391

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]ethanone (CID 8932818) is 1-[(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]ethanone is CC(=O)[C@@]1(C)N(O)[C@H](C)C(c2ccc(F)cc2)=[N+]1[O-].
What is the InChIKey of 1-[(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]ethanone?
The InChIKey is SHHIFSUPLLTMAF-OQPBUACISA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-8-12(10-4-6-11(14)7-5-10)16(19)13(3,9(2)17)15(8)18/h4-8,18H,1-3H3/t8-,13+/m1/s1.
What are the key properties of 1-[(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]ethanone?
1-[(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]ethanone has a molecular weight of 266.27 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]ethanone is sourced from PubChem (CID 8932818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).