2,2,5-trimethyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxane-4,6-dione

C15H15F3O5 — CID 90041198

IUPAC2,2,5-trimethyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C)(Cc2ccc(OC(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C15H15F3O5/c1-13(2)22-11(19)14(3,12(20)23-13)8-9-4-6-10(7-5-9)21-15(16,17)18/h4-7H,8H2,1-3H3
InChIKeyKATFNEJBCWCOSW-UHFFFAOYSA-N
MW332.27 g/mol
LogP2.97
Rot. Bonds3

About 2,2,5-trimethyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxane-4,6-dione

2,2,5-trimethyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxane-4,6-dione (PubChem CID 90041198) has the molecular formula C15H15F3O5 and a molecular weight of 332.27 g/mol. Its IUPAC name is 2,2,5-trimethyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2,5-trimethyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxane-4,6-dione
PubChem CID90041198
Molecular FormulaC15H15F3O5
Molecular Weight332.27 g/mol
Exact Mass332.09
IUPAC Name2,2,5-trimethyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C)(Cc2ccc(OC(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C15H15F3O5/c1-13(2)22-11(19)14(3,12(20)23-13)8-9-4-6-10(7-5-9)21-15(16,17)18/h4-7H,8H2,1-3H3
InChIKeyKATFNEJBCWCOSW-UHFFFAOYSA-N
XLogP2.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2,5-trimethyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxane-4,6-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 2,2,5-trimethyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2,5-trimethyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxane-4,6-dione (CID 90041198) is 2,2,5-trimethyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2,5-trimethyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2,5-trimethyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C)(Cc2ccc(OC(F)(F)F)cc2)C(=O)O1.
What is the InChIKey of 2,2,5-trimethyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxane-4,6-dione?
The InChIKey is KATFNEJBCWCOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O5/c1-13(2)22-11(19)14(3,12(20)23-13)8-9-4-6-10(7-5-9)21-15(16,17)18/h4-7H,8H2,1-3H3.
What are the key properties of 2,2,5-trimethyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxane-4,6-dione?
2,2,5-trimethyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxane-4,6-dione has a molecular weight of 332.27 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 90041198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).