2-(4-fluorophenyl)-3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium

C17H17FN2O2 — CID 5095175

IUPAC2-(4-fluorophenyl)-3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium
SMILESCC1(C)C(c2ccccc2)=[N+]([O-])C(c2ccc(F)cc2)N1O
InChIInChI=1S/C17H17FN2O2/c1-17(2)15(12-6-4-3-5-7-12)19(21)16(20(17)22)13-8-10-14(18)11-9-13/h3-11,16,22H,1-2H3
InChIKeyWFZNDXKOWGWARV-UHFFFAOYSA-N
MW300.33 g/mol
LogP3.31
Rot. Bonds2

About 2-(4-fluorophenyl)-3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium

2-(4-fluorophenyl)-3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium (PubChem CID 5095175) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium
PubChem CID5095175
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name2-(4-fluorophenyl)-3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium
SMILESCC1(C)C(c2ccccc2)=[N+]([O-])C(c2ccc(F)cc2)N1O
InChIInChI=1S/C17H17FN2O2/c1-17(2)15(12-6-4-3-5-7-12)19(21)16(20(17)22)13-8-10-14(18)11-9-13/h3-11,16,22H,1-2H3
InChIKeyWFZNDXKOWGWARV-UHFFFAOYSA-N
XLogP3.31
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(4-fluorophenyl)-3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium?
The IUPAC name of 2-(4-fluorophenyl)-3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium (CID 5095175) is 2-(4-fluorophenyl)-3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium.
What is the SMILES notation for 2-(4-fluorophenyl)-3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium?
The canonical SMILES for 2-(4-fluorophenyl)-3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium is CC1(C)C(c2ccccc2)=[N+]([O-])C(c2ccc(F)cc2)N1O.
What is the InChIKey of 2-(4-fluorophenyl)-3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium?
The InChIKey is WFZNDXKOWGWARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2/c1-17(2)15(12-6-4-3-5-7-12)19(21)16(20(17)22)13-8-10-14(18)11-9-13/h3-11,16,22H,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium?
2-(4-fluorophenyl)-3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium has a molecular weight of 300.33 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium is sourced from PubChem (CID 5095175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).