6,6-difluoro-3,3-dimethyl-4-oxido-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-4-ium

C8H13F2NO2 — CID 162606685

IUPAC6,6-difluoro-3,3-dimethyl-4-oxido-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-4-ium
SMILESCC1(C)OCC2CC(F)(F)C[N+]21[O-]
InChIInChI=1S/C8H13F2NO2/c1-7(2)11(12)5-8(9,10)3-6(11)4-13-7/h6H,3-5H2,1-2H3
InChIKeyIARIPVAOJXEDEH-UHFFFAOYSA-N
MW193.19 g/mol
LogP1.47
Rot. Bonds

About 6,6-difluoro-3,3-dimethyl-4-oxido-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-4-ium

6,6-difluoro-3,3-dimethyl-4-oxido-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-4-ium (PubChem CID 162606685) has the molecular formula C8H13F2NO2 and a molecular weight of 193.19 g/mol. Its IUPAC name is 6,6-difluoro-3,3-dimethyl-4-oxido-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-4-ium.

Molecular Properties

Compound Name6,6-difluoro-3,3-dimethyl-4-oxido-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-4-ium
PubChem CID162606685
Molecular FormulaC8H13F2NO2
Molecular Weight193.19 g/mol
Exact Mass193.09
IUPAC Name6,6-difluoro-3,3-dimethyl-4-oxido-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-4-ium
SMILESCC1(C)OCC2CC(F)(F)C[N+]21[O-]
InChIInChI=1S/C8H13F2NO2/c1-7(2)11(12)5-8(9,10)3-6(11)4-13-7/h6H,3-5H2,1-2H3
InChIKeyIARIPVAOJXEDEH-UHFFFAOYSA-N
XLogP1.47
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-3,3-dimethyl-4-oxido-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-4-ium?
The IUPAC name of 6,6-difluoro-3,3-dimethyl-4-oxido-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-4-ium (CID 162606685) is 6,6-difluoro-3,3-dimethyl-4-oxido-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-4-ium.
What is the SMILES notation for 6,6-difluoro-3,3-dimethyl-4-oxido-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-4-ium?
The canonical SMILES for 6,6-difluoro-3,3-dimethyl-4-oxido-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-4-ium is CC1(C)OCC2CC(F)(F)C[N+]21[O-].
What is the InChIKey of 6,6-difluoro-3,3-dimethyl-4-oxido-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-4-ium?
The InChIKey is IARIPVAOJXEDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2/c1-7(2)11(12)5-8(9,10)3-6(11)4-13-7/h6H,3-5H2,1-2H3.
What are the key properties of 6,6-difluoro-3,3-dimethyl-4-oxido-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-4-ium?
6,6-difluoro-3,3-dimethyl-4-oxido-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-4-ium has a molecular weight of 193.19 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-3,3-dimethyl-4-oxido-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-4-ium is sourced from PubChem (CID 162606685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).