2,2-dimethyl-5-[4-(trifluoromethyl)benzoyl]-1,3-dioxane-4,6-dione

C14H11F3O5 — CID 70925427

IUPAC2,2-dimethyl-5-[4-(trifluoromethyl)benzoyl]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(=O)c2ccc(C(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C14H11F3O5/c1-13(2)21-11(19)9(12(20)22-13)10(18)7-3-5-8(6-4-7)14(15,16)17/h3-6,9H,1-2H3
InChIKeyRXLBLIWZZUIMGD-UHFFFAOYSA-N
MW316.23 g/mol
LogP2.34
Rot. Bonds2

About 2,2-dimethyl-5-[4-(trifluoromethyl)benzoyl]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[4-(trifluoromethyl)benzoyl]-1,3-dioxane-4,6-dione (PubChem CID 70925427) has the molecular formula C14H11F3O5 and a molecular weight of 316.23 g/mol. Its IUPAC name is 2,2-dimethyl-5-[4-(trifluoromethyl)benzoyl]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[4-(trifluoromethyl)benzoyl]-1,3-dioxane-4,6-dione
PubChem CID70925427
Molecular FormulaC14H11F3O5
Molecular Weight316.23 g/mol
Exact Mass316.06
IUPAC Name2,2-dimethyl-5-[4-(trifluoromethyl)benzoyl]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(=O)c2ccc(C(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C14H11F3O5/c1-13(2)21-11(19)9(12(20)22-13)10(18)7-3-5-8(6-4-7)14(15,16)17/h3-6,9H,1-2H3
InChIKeyRXLBLIWZZUIMGD-UHFFFAOYSA-N
XLogP2.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-5-[4-(trifluoromethyl)benzoyl]-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-dimethyl-5-[4-(trifluoromethyl)benzoyl]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[4-(trifluoromethyl)benzoyl]-1,3-dioxane-4,6-dione (CID 70925427) is 2,2-dimethyl-5-[4-(trifluoromethyl)benzoyl]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[4-(trifluoromethyl)benzoyl]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[4-(trifluoromethyl)benzoyl]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C(=O)c2ccc(C(F)(F)F)cc2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[4-(trifluoromethyl)benzoyl]-1,3-dioxane-4,6-dione?
The InChIKey is RXLBLIWZZUIMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O5/c1-13(2)21-11(19)9(12(20)22-13)10(18)7-3-5-8(6-4-7)14(15,16)17/h3-6,9H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[4-(trifluoromethyl)benzoyl]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[4-(trifluoromethyl)benzoyl]-1,3-dioxane-4,6-dione has a molecular weight of 316.23 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[4-(trifluoromethyl)benzoyl]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 70925427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).