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

C18H17F3N2O2 — CID 46499349

IUPAC3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2-[4-(trifluoromethyl)phenyl]-2H-imidazol-1-ium
SMILESCC1(C)C(c2ccccc2)=[N+]([O-])C(c2ccc(C(F)(F)F)cc2)N1O
InChIInChI=1S/C18H17F3N2O2/c1-17(2)15(12-6-4-3-5-7-12)22(24)16(23(17)25)13-8-10-14(11-9-13)18(19,20)21/h3-11,16,25H,1-2H3
InChIKeyZUWRNGGZYQADFK-UHFFFAOYSA-N
MW350.34 g/mol
LogP4.19
Rot. Bonds2

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

3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2-[4-(trifluoromethyl)phenyl]-2H-imidazol-1-ium (PubChem CID 46499349) has the molecular formula C18H17F3N2O2 and a molecular weight of 350.34 g/mol. Its IUPAC name is 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2-[4-(trifluoromethyl)phenyl]-2H-imidazol-1-ium.

Molecular Properties

Compound Name3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2-[4-(trifluoromethyl)phenyl]-2H-imidazol-1-ium
PubChem CID46499349
Molecular FormulaC18H17F3N2O2
Molecular Weight350.34 g/mol
Exact Mass350.12
IUPAC Name3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2-[4-(trifluoromethyl)phenyl]-2H-imidazol-1-ium
SMILESCC1(C)C(c2ccccc2)=[N+]([O-])C(c2ccc(C(F)(F)F)cc2)N1O
InChIInChI=1S/C18H17F3N2O2/c1-17(2)15(12-6-4-3-5-7-12)22(24)16(23(17)25)13-8-10-14(11-9-13)18(19,20)21/h3-11,16,25H,1-2H3
InChIKeyZUWRNGGZYQADFK-UHFFFAOYSA-N
XLogP4.19
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 54.19
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 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2-[4-(trifluoromethyl)phenyl]-2H-imidazol-1-ium?
The IUPAC name of 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2-[4-(trifluoromethyl)phenyl]-2H-imidazol-1-ium (CID 46499349) is 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2-[4-(trifluoromethyl)phenyl]-2H-imidazol-1-ium.
What is the SMILES notation for 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2-[4-(trifluoromethyl)phenyl]-2H-imidazol-1-ium?
The canonical SMILES for 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2-[4-(trifluoromethyl)phenyl]-2H-imidazol-1-ium is CC1(C)C(c2ccccc2)=[N+]([O-])C(c2ccc(C(F)(F)F)cc2)N1O.
What is the InChIKey of 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2-[4-(trifluoromethyl)phenyl]-2H-imidazol-1-ium?
The InChIKey is ZUWRNGGZYQADFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2/c1-17(2)15(12-6-4-3-5-7-12)22(24)16(23(17)25)13-8-10-14(11-9-13)18(19,20)21/h3-11,16,25H,1-2H3.
What are the key properties of 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2-[4-(trifluoromethyl)phenyl]-2H-imidazol-1-ium?
3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2-[4-(trifluoromethyl)phenyl]-2H-imidazol-1-ium has a molecular weight of 350.34 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2-[4-(trifluoromethyl)phenyl]-2H-imidazol-1-ium is sourced from PubChem (CID 46499349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).