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

C21H15F6NO5 — CID 168540695

IUPAC5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1cc(Oc2c(F)cc(C(F)(F)F)cc2F)c(NC=C2C(=O)OC(C)(C)OC2=O)cc1F
InChIInChI=1S/C21H15F6NO5/c1-9-4-16(31-17-13(23)5-10(6-14(17)24)21(25,26)27)15(7-12(9)22)28-8-11-18(29)32-20(2,3)33-19(11)30/h4-8,28H,1-3H3
InChIKeyIUUUNQGQKACDCO-UHFFFAOYSA-N
MW475.34 g/mol
LogP5.36
Rot. Bonds4

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

5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168540695) has the molecular formula C21H15F6NO5 and a molecular weight of 475.34 g/mol. Its IUPAC name is 5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168540695
Molecular FormulaC21H15F6NO5
Molecular Weight475.34 g/mol
Exact Mass475.09
IUPAC Name5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1cc(Oc2c(F)cc(C(F)(F)F)cc2F)c(NC=C2C(=O)OC(C)(C)OC2=O)cc1F
InChIInChI=1S/C21H15F6NO5/c1-9-4-16(31-17-13(23)5-10(6-14(17)24)21(25,26)27)15(7-12(9)22)28-8-11-18(29)32-20(2,3)33-19(11)30/h4-8,28H,1-3H3
InChIKeyIUUUNQGQKACDCO-UHFFFAOYSA-N
XLogP5.36
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.34
LogP ≤ 55.36
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]-6-fluoroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540586
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-bromo-3-fluoro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538472
5-[(2-bromo-4-fluoro-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540769
5-[[2-methoxy-4,6-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540799
5-[[2-bromo-4-fluoro-3-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537319
5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540307
5-[(5-chloro-2-fluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540424
2,2-dimethyl-5-[[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168538583
N-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4,5-dimethylphenyl]acetamide
CID 168537366
2,2-dimethyl-5-[[2-methyl-3-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168536608
5-[(2-fluoro-4-iodoanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168511696

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168540695) is 5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1cc(Oc2c(F)cc(C(F)(F)F)cc2F)c(NC=C2C(=O)OC(C)(C)OC2=O)cc1F.
What is the InChIKey of 5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is IUUUNQGQKACDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6NO5/c1-9-4-16(31-17-13(23)5-10(6-14(17)24)21(25,26)27)15(7-12(9)22)28-8-11-18(29)32-20(2,3)33-19(11)30/h4-8,28H,1-3H3.
What are the key properties of 5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 475.34 g/mol, XLogP of 5.36, 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]-5-fluoro-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168540695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).