6-(4-fluorophenyl)-3,3,5,5-tetramethyloxane-2,4-dione

C15H17FO3 — CID 2857871

IUPAC6-(4-fluorophenyl)-3,3,5,5-tetramethyloxane-2,4-dione
SMILESCC1(C)C(=O)OC(c2ccc(F)cc2)C(C)(C)C1=O
InChIInChI=1S/C15H17FO3/c1-14(2)11(9-5-7-10(16)8-6-9)19-13(18)15(3,4)12(14)17/h5-8,11H,1-4H3
InChIKeyJDXZIUAUPVXXDC-UHFFFAOYSA-N
MW264.30 g/mol
LogP3.05
Rot. Bonds1

About 6-(4-fluorophenyl)-3,3,5,5-tetramethyloxane-2,4-dione

6-(4-fluorophenyl)-3,3,5,5-tetramethyloxane-2,4-dione (PubChem CID 2857871) has the molecular formula C15H17FO3 and a molecular weight of 264.30 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3,3,5,5-tetramethyloxane-2,4-dione.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3,3,5,5-tetramethyloxane-2,4-dione
PubChem CID2857871
Molecular FormulaC15H17FO3
Molecular Weight264.30 g/mol
Exact Mass264.12
IUPAC Name6-(4-fluorophenyl)-3,3,5,5-tetramethyloxane-2,4-dione
SMILESCC1(C)C(=O)OC(c2ccc(F)cc2)C(C)(C)C1=O
InChIInChI=1S/C15H17FO3/c1-14(2)11(9-5-7-10(16)8-6-9)19-13(18)15(3,4)12(14)17/h5-8,11H,1-4H3
InChIKeyJDXZIUAUPVXXDC-UHFFFAOYSA-N
XLogP3.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(4-fluorophenyl)-3,3,5,5-tetramethyloxane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3,3,5,5-tetramethyloxane-2,4-dione?
The IUPAC name of 6-(4-fluorophenyl)-3,3,5,5-tetramethyloxane-2,4-dione (CID 2857871) is 6-(4-fluorophenyl)-3,3,5,5-tetramethyloxane-2,4-dione.
What is the SMILES notation for 6-(4-fluorophenyl)-3,3,5,5-tetramethyloxane-2,4-dione?
The canonical SMILES for 6-(4-fluorophenyl)-3,3,5,5-tetramethyloxane-2,4-dione is CC1(C)C(=O)OC(c2ccc(F)cc2)C(C)(C)C1=O.
What is the InChIKey of 6-(4-fluorophenyl)-3,3,5,5-tetramethyloxane-2,4-dione?
The InChIKey is JDXZIUAUPVXXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO3/c1-14(2)11(9-5-7-10(16)8-6-9)19-13(18)15(3,4)12(14)17/h5-8,11H,1-4H3.
What are the key properties of 6-(4-fluorophenyl)-3,3,5,5-tetramethyloxane-2,4-dione?
6-(4-fluorophenyl)-3,3,5,5-tetramethyloxane-2,4-dione has a molecular weight of 264.30 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3,3,5,5-tetramethyloxane-2,4-dione is sourced from PubChem (CID 2857871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).