2,2,6-trimethyl-5-(trifluoromethyl)-1,3-dioxin-4-one

C8H9F3O3 — CID 15001690

IUPAC2,2,6-trimethyl-5-(trifluoromethyl)-1,3-dioxin-4-one
SMILESCC1=C(C(F)(F)F)C(=O)OC(C)(C)O1
InChIInChI=1S/C8H9F3O3/c1-4-5(8(9,10)11)6(12)14-7(2,3)13-4/h1-3H3
InChIKeyAEOHOWUUHSXLPI-UHFFFAOYSA-N
MW210.15 g/mol
LogP2.13
Rot. Bonds

About 2,2,6-trimethyl-5-(trifluoromethyl)-1,3-dioxin-4-one

2,2,6-trimethyl-5-(trifluoromethyl)-1,3-dioxin-4-one (PubChem CID 15001690) has the molecular formula C8H9F3O3 and a molecular weight of 210.15 g/mol. Its IUPAC name is 2,2,6-trimethyl-5-(trifluoromethyl)-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2,6-trimethyl-5-(trifluoromethyl)-1,3-dioxin-4-one
PubChem CID15001690
Molecular FormulaC8H9F3O3
Molecular Weight210.15 g/mol
Exact Mass210.05
IUPAC Name2,2,6-trimethyl-5-(trifluoromethyl)-1,3-dioxin-4-one
SMILESCC1=C(C(F)(F)F)C(=O)OC(C)(C)O1
InChIInChI=1S/C8H9F3O3/c1-4-5(8(9,10)11)6(12)14-7(2,3)13-4/h1-3H3
InChIKeyAEOHOWUUHSXLPI-UHFFFAOYSA-N
XLogP2.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,5,6-tetramethyl-1,3-dioxin-4-one
CID 537695
5-ethyl-2,2-dimethyl-6-(trifluoromethyl)-1,3-dioxin-4-one
CID 11790830
5-[[3-chloro-5-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598410
2,2-dimethyl-5-sulfanylidene-1,3-dioxane-4,6-dione
CID 101415621
5-[hydroxy(phenyl)methyl]-2,2,6-trimethyl-1,3-dioxin-4-one
CID 15535898
5-[[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599181
5-[[6-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599837
2,2-dimethyl-5-[[3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168598988
2,2-dimethyl-5-[[2-methyl-3-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168536608
5-(2-chlorophenyl)-2,2,6-trimethyl-1,3-dioxin-4-one
CID 19918951
2,2,7-trimethyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzodioxin-4-one
CID 170757289
5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11137577

Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-5-(trifluoromethyl)-1,3-dioxin-4-one?
The IUPAC name of 2,2,6-trimethyl-5-(trifluoromethyl)-1,3-dioxin-4-one (CID 15001690) is 2,2,6-trimethyl-5-(trifluoromethyl)-1,3-dioxin-4-one.
What is the SMILES notation for 2,2,6-trimethyl-5-(trifluoromethyl)-1,3-dioxin-4-one?
The canonical SMILES for 2,2,6-trimethyl-5-(trifluoromethyl)-1,3-dioxin-4-one is CC1=C(C(F)(F)F)C(=O)OC(C)(C)O1.
What is the InChIKey of 2,2,6-trimethyl-5-(trifluoromethyl)-1,3-dioxin-4-one?
The InChIKey is AEOHOWUUHSXLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O3/c1-4-5(8(9,10)11)6(12)14-7(2,3)13-4/h1-3H3.
What are the key properties of 2,2,6-trimethyl-5-(trifluoromethyl)-1,3-dioxin-4-one?
2,2,6-trimethyl-5-(trifluoromethyl)-1,3-dioxin-4-one has a molecular weight of 210.15 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-5-(trifluoromethyl)-1,3-dioxin-4-one is sourced from PubChem (CID 15001690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).