2,2-dimethyl-5-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione

C16H12F6O6 — CID 168598585

IUPAC2,2-dimethyl-5-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(OC(F)(F)C(F)OC(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C16H12F6O6/c1-14(2)26-11(23)10(12(24)27-14)7-8-3-5-9(6-4-8)25-15(18,19)13(17)28-16(20,21)22/h3-7,13H,1-2H3
InChIKeyBCVZONJRWFLIOG-UHFFFAOYSA-N
MW414.25 g/mol
LogP3.71
Rot. Bonds5

About 2,2-dimethyl-5-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168598585) has the molecular formula C16H12F6O6 and a molecular weight of 414.25 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168598585
Molecular FormulaC16H12F6O6
Molecular Weight414.25 g/mol
Exact Mass414.05
IUPAC Name2,2-dimethyl-5-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(OC(F)(F)C(F)OC(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C16H12F6O6/c1-14(2)26-11(23)10(12(24)27-14)7-8-3-5-9(6-4-8)25-15(18,19)13(17)28-16(20,21)22/h3-7,13H,1-2H3
InChIKeyBCVZONJRWFLIOG-UHFFFAOYSA-N
XLogP3.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione (CID 168598585) is 2,2-dimethyl-5-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc(OC(F)(F)C(F)OC(F)(F)F)cc2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is BCVZONJRWFLIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6O6/c1-14(2)26-11(23)10(12(24)27-14)7-8-3-5-9(6-4-8)25-15(18,19)13(17)28-16(20,21)22/h3-7,13H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 414.25 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).