1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;difluoride

C14H25F2N3O — CID 158206314

IUPAC1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;difluoride
SMILESC[n+]1ccoc1CC(C)(C)C.Cn1cc[n+](C)c1.[F-].[F-]
InChIInChI=1S/C9H16NO.C5H9N2.2FH/c1-9(2,3)7-8-10(4)5-6-11-8;1-6-3-4-7(2)5-6;;/h5-6H,7H2,1-4H3;3-5H,1-2H3;2*1H/q2*+1;;/p-2
InChIKeyGBNPVFSTEJAHDK-UHFFFAOYSA-L
MW289.37 g/mol
LogP-4.45
Rot. Bonds1

About 1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;difluoride

1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;difluoride (PubChem CID 158206314) has the molecular formula C14H25F2N3O and a molecular weight of 289.37 g/mol. Its IUPAC name is 1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;difluoride.

Molecular Properties

Compound Name1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;difluoride
PubChem CID158206314
Molecular FormulaC14H25F2N3O
Molecular Weight289.37 g/mol
Exact Mass289.20
IUPAC Name1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;difluoride
SMILESC[n+]1ccoc1CC(C)(C)C.Cn1cc[n+](C)c1.[F-].[F-]
InChIInChI=1S/C9H16NO.C5H9N2.2FH/c1-9(2,3)7-8-10(4)5-6-11-8;1-6-3-4-7(2)5-6;;/h5-6H,7H2,1-4H3;3-5H,1-2H3;2*1H/q2*+1;;/p-2
InChIKeyGBNPVFSTEJAHDK-UHFFFAOYSA-L
XLogP-4.45
TPSA25.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 5-4.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;difluoride?
The IUPAC name of 1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;difluoride (CID 158206314) is 1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;difluoride.
What is the SMILES notation for 1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;difluoride?
The canonical SMILES for 1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;difluoride is C[n+]1ccoc1CC(C)(C)C.Cn1cc[n+](C)c1.[F-].[F-].
What is the InChIKey of 1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;difluoride?
The InChIKey is GBNPVFSTEJAHDK-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H16NO.C5H9N2.2FH/c1-9(2,3)7-8-10(4)5-6-11-8;1-6-3-4-7(2)5-6;;/h5-6H,7H2,1-4H3;3-5H,1-2H3;2*1H/q2*+1;;/p-2.
What are the key properties of 1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;difluoride?
1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;difluoride has a molecular weight of 289.37 g/mol, XLogP of -4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;difluoride is sourced from PubChem (CID 158206314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).