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

C6H7FO3 — CID 14895214

IUPAC4-(fluoromethyl)oxane-2,6-dione
SMILESO=C1CC(CF)CC(=O)O1
InChIInChI=1S/C6H7FO3/c7-3-4-1-5(8)10-6(9)2-4/h4H,1-3H2
InChIKeyMCTQRKPTXRCUGQ-UHFFFAOYSA-N
MW146.12 g/mol
LogP0.44
Rot. Bonds1

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

4-(fluoromethyl)oxane-2,6-dione (PubChem CID 14895214) has the molecular formula C6H7FO3 and a molecular weight of 146.12 g/mol. Its IUPAC name is 4-(fluoromethyl)oxane-2,6-dione.

Molecular Properties

Compound Name4-(fluoromethyl)oxane-2,6-dione
PubChem CID14895214
Molecular FormulaC6H7FO3
Molecular Weight146.12 g/mol
Exact Mass146.04
IUPAC Name4-(fluoromethyl)oxane-2,6-dione
SMILESO=C1CC(CF)CC(=O)O1
InChIInChI=1S/C6H7FO3/c7-3-4-1-5(8)10-6(9)2-4/h4H,1-3H2
InChIKeyMCTQRKPTXRCUGQ-UHFFFAOYSA-N
XLogP0.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.12
LogP ≤ 50.44
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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Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)oxane-2,6-dione?
The IUPAC name of 4-(fluoromethyl)oxane-2,6-dione (CID 14895214) is 4-(fluoromethyl)oxane-2,6-dione.
What is the SMILES notation for 4-(fluoromethyl)oxane-2,6-dione?
The canonical SMILES for 4-(fluoromethyl)oxane-2,6-dione is O=C1CC(CF)CC(=O)O1.
What is the InChIKey of 4-(fluoromethyl)oxane-2,6-dione?
The InChIKey is MCTQRKPTXRCUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FO3/c7-3-4-1-5(8)10-6(9)2-4/h4H,1-3H2.
What are the key properties of 4-(fluoromethyl)oxane-2,6-dione?
4-(fluoromethyl)oxane-2,6-dione has a molecular weight of 146.12 g/mol, XLogP of 0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)oxane-2,6-dione is sourced from PubChem (CID 14895214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).