5-(2,6-difluorobenzoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione

C13H10F2O5 — CID 141238355

IUPAC5-(2,6-difluorobenzoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(=O)c2c(F)cccc2F)C(=O)O1
InChIInChI=1S/C13H10F2O5/c1-13(2)19-11(17)9(12(18)20-13)10(16)8-6(14)4-3-5-7(8)15/h3-5,9H,1-2H3
InChIKeySISWJODGPFKFNR-UHFFFAOYSA-N
MW284.21 g/mol
LogP1.60
Rot. Bonds2

About 5-(2,6-difluorobenzoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione

5-(2,6-difluorobenzoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 141238355) has the molecular formula C13H10F2O5 and a molecular weight of 284.21 g/mol. Its IUPAC name is 5-(2,6-difluorobenzoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(2,6-difluorobenzoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID141238355
Molecular FormulaC13H10F2O5
Molecular Weight284.21 g/mol
Exact Mass284.05
IUPAC Name5-(2,6-difluorobenzoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(=O)c2c(F)cccc2F)C(=O)O1
InChIInChI=1S/C13H10F2O5/c1-13(2)19-11(17)9(12(18)20-13)10(16)8-6(14)4-3-5-7(8)15/h3-5,9H,1-2H3
InChIKeySISWJODGPFKFNR-UHFFFAOYSA-N
XLogP1.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.21
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorobenzoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(2,6-difluorobenzoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 141238355) is 5-(2,6-difluorobenzoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(2,6-difluorobenzoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(2,6-difluorobenzoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C(=O)c2c(F)cccc2F)C(=O)O1.
What is the InChIKey of 5-(2,6-difluorobenzoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is SISWJODGPFKFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2O5/c1-13(2)19-11(17)9(12(18)20-13)10(16)8-6(14)4-3-5-7(8)15/h3-5,9H,1-2H3.
What are the key properties of 5-(2,6-difluorobenzoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(2,6-difluorobenzoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 284.21 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorobenzoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 141238355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).