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

C20H13F6NO5 — CID 168540586

IUPAC5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2c(F)cccc2Oc2c(F)cc(C(F)(F)F)cc2F)C(=O)O1
InChIInChI=1S/C20H13F6NO5/c1-19(2)31-17(28)10(18(29)32-19)8-27-15-11(21)4-3-5-14(15)30-16-12(22)6-9(7-13(16)23)20(24,25)26/h3-8,27H,1-2H3
InChIKeyRJLTZKYCWKWGDU-UHFFFAOYSA-N
MW461.31 g/mol
LogP5.05
Rot. Bonds4

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

5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168540586) has the molecular formula C20H13F6NO5 and a molecular weight of 461.31 g/mol. Its IUPAC name is 5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168540586
Molecular FormulaC20H13F6NO5
Molecular Weight461.31 g/mol
Exact Mass461.07
IUPAC Name5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2c(F)cccc2Oc2c(F)cc(C(F)(F)F)cc2F)C(=O)O1
InChIInChI=1S/C20H13F6NO5/c1-19(2)31-17(28)10(18(29)32-19)8-27-15-11(21)4-3-5-14(15)30-16-12(22)6-9(7-13(16)23)20(24,25)26/h3-8,27H,1-2H3
InChIKeyRJLTZKYCWKWGDU-UHFFFAOYSA-N
XLogP5.05
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.31
LogP ≤ 55.05
H-Bond Donors ≤ 51
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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Related Compounds

5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540695
5-[(2,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168511574
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
5-[[2-methoxy-4,6-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540799
5-[[2-bromo-3-fluoro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538472
2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610285
5-[(2-chloro-3,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537935
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodo-5-(trifluoromethyl)benzonitrile
CID 168537874
5-[(2,3-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541140
2-(2-bromo-3-fluorophenoxy)-1,3-difluoro-5-(trifluoromethyl)benzene
CID 169337177
5-[(2-benzoyl-6-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540216
5-[[2-bromo-4-fluoro-3-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537319

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168540586) is 5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2c(F)cccc2Oc2c(F)cc(C(F)(F)F)cc2F)C(=O)O1.
What is the InChIKey of 5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is RJLTZKYCWKWGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6NO5/c1-19(2)31-17(28)10(18(29)32-19)8-27-15-11(21)4-3-5-14(15)30-16-12(22)6-9(7-13(16)23)20(24,25)26/h3-8,27H,1-2H3.
What are the key properties of 5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 461.31 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168540586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).