5-[[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C20H12BrClF5NO5 — CID 168540585

About 5-[[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168540585) has the molecular formula C20H12BrClF5NO5 and a molecular weight of 556.67 g/mol. Its IUPAC name is 5-[[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• PubChem CID: 168540585
• Molecular Formula: C20H12BrClF5NO5
• Molecular Weight: 556.67 g/mol
• Exact Mass: 554.95
• IUPAC Name: 5-[[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• SMILES: CC1(C)OC(=O)C(=CNc2cc(Br)cc(Cl)c2Oc2c(F)cc(C(F)(F)F)cc2F)C(=O)O1
• InChI: InChI=1S/C20H12BrClF5NO5/c1-19(2)32-17(29)10(18(30)33-19)7-28-14-6-9(21)5-11(22)15(14)31-16-12(23)3-8(4-13(16)24)20(25,26)27/h3-7,28H,1-2H3
• InChIKey: MSRCXQWAUCQEJD-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The IUPAC name of 5-[[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168540585) is 5-[[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

What is the SMILES notation for 5-[[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The canonical SMILES for 5-[[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2cc(Br)cc(Cl)c2Oc2c(F)cc(C(F)(F)F)cc2F)C(=O)O1.

What is the InChIKey of 5-[[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The InChIKey is MSRCXQWAUCQEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrClF5NO5/c1-19(2)32-17(29)10(18(30)33-19)7-28-14-6-9(21)5-11(22)15(14)31-16-12(23)3-8(4-13(16)24)20(25,26)27/h3-7,28H,1-2H3.

What are the key properties of 5-[[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?

5-[[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 556.67 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168540585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).