1-[5-(4-fluorophenyl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethanone

C14H17FN2O3 — CID 2872275

IUPAC1-[5-(4-fluorophenyl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethanone
SMILESCC(=O)C1(C)N(O)C(C)(C)C(c2ccc(F)cc2)=[N+]1[O-]
InChIInChI=1S/C14H17FN2O3/c1-9(18)14(4)16(19)12(13(2,3)17(14)20)10-5-7-11(15)8-6-10/h5-8,20H,1-4H3
InChIKeyMFDHGHQVVWQUDX-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.91
Rot. Bonds2

About 1-[5-(4-fluorophenyl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethanone

1-[5-(4-fluorophenyl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethanone (PubChem CID 2872275) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethanone
PubChem CID2872275
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name1-[5-(4-fluorophenyl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethanone
SMILESCC(=O)C1(C)N(O)C(C)(C)C(c2ccc(F)cc2)=[N+]1[O-]
InChIInChI=1S/C14H17FN2O3/c1-9(18)14(4)16(19)12(13(2,3)17(14)20)10-5-7-11(15)8-6-10/h5-8,20H,1-4H3
InChIKeyMFDHGHQVVWQUDX-UHFFFAOYSA-N
XLogP1.91
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.91
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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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethanone?
The IUPAC name of 1-[5-(4-fluorophenyl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethanone (CID 2872275) is 1-[5-(4-fluorophenyl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4-fluorophenyl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethanone?
The canonical SMILES for 1-[5-(4-fluorophenyl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethanone is CC(=O)C1(C)N(O)C(C)(C)C(c2ccc(F)cc2)=[N+]1[O-].
What is the InChIKey of 1-[5-(4-fluorophenyl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethanone?
The InChIKey is MFDHGHQVVWQUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-9(18)14(4)16(19)12(13(2,3)17(14)20)10-5-7-11(15)8-6-10/h5-8,20H,1-4H3.
What are the key properties of 1-[5-(4-fluorophenyl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethanone?
1-[5-(4-fluorophenyl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethanone has a molecular weight of 280.30 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethanone is sourced from PubChem (CID 2872275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).