4-(difluoromethyl)oxane-2,6-dione

C6H6F2O3 — CID 54546027

IUPAC4-(difluoromethyl)oxane-2,6-dione
SMILESO=C1CC(C(F)F)CC(=O)O1
InChIInChI=1S/C6H6F2O3/c7-6(8)3-1-4(9)11-5(10)2-3/h3,6H,1-2H2
InChIKeyZGPBSGUWDSIJGO-UHFFFAOYSA-N
MW164.11 g/mol
LogP0.73
Rot. Bonds1

About 4-(difluoromethyl)oxane-2,6-dione

4-(difluoromethyl)oxane-2,6-dione (PubChem CID 54546027) has the molecular formula C6H6F2O3 and a molecular weight of 164.11 g/mol. Its IUPAC name is 4-(difluoromethyl)oxane-2,6-dione.

Molecular Properties

Compound Name4-(difluoromethyl)oxane-2,6-dione
PubChem CID54546027
Molecular FormulaC6H6F2O3
Molecular Weight164.11 g/mol
Exact Mass164.03
IUPAC Name4-(difluoromethyl)oxane-2,6-dione
SMILESO=C1CC(C(F)F)CC(=O)O1
InChIInChI=1S/C6H6F2O3/c7-6(8)3-1-4(9)11-5(10)2-3/h3,6H,1-2H2
InChIKeyZGPBSGUWDSIJGO-UHFFFAOYSA-N
XLogP0.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.11
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(difluoromethyl)-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 102568117
4-(1-aminoethyl)oxolan-2-one
CID 173037685
4-[tert-butyl(dimethyl)silyl]oxane-2,6-dione
CID 87591098
4-propan-2-yloxolan-2-one
CID 10997052
4-(2-methylbutyl)oxane-2,6-dione
CID 90389665
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)oxane-2,6-dione
CID 11466742
(3R)-3-hydroxyoxolane-2,5-dione
CID 118327209
4-bromo-5-(dibromomethylidene)oxolan-2-one
CID 10268601
oxolane-2,5-dione;zinc
CID 159620051
3-(3,3-difluorobutan-2-yl)oxolane-2,5-dione
CID 121369308
3-[[(3S)-2,5-dioxooxolan-3-yl]methyl]oxolane-2,5-dione
CID 148818763
(3S)-3-aminooxolane-2,5-dione;zinc
CID 174884876

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)oxane-2,6-dione?
The IUPAC name of 4-(difluoromethyl)oxane-2,6-dione (CID 54546027) is 4-(difluoromethyl)oxane-2,6-dione.
What is the SMILES notation for 4-(difluoromethyl)oxane-2,6-dione?
The canonical SMILES for 4-(difluoromethyl)oxane-2,6-dione is O=C1CC(C(F)F)CC(=O)O1.
What is the InChIKey of 4-(difluoromethyl)oxane-2,6-dione?
The InChIKey is ZGPBSGUWDSIJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2O3/c7-6(8)3-1-4(9)11-5(10)2-3/h3,6H,1-2H2.
What are the key properties of 4-(difluoromethyl)oxane-2,6-dione?
4-(difluoromethyl)oxane-2,6-dione has a molecular weight of 164.11 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)oxane-2,6-dione is sourced from PubChem (CID 54546027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).