5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C20H15F4NO4 — CID 168537462

IUPAC5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(-c3ccc(F)c(C(F)(F)F)c3)cc2)C(=O)O1
InChIInChI=1S/C20H15F4NO4/c1-19(2)28-17(26)14(18(27)29-19)10-25-13-6-3-11(4-7-13)12-5-8-16(21)15(9-12)20(22,23)24/h3-10,25H,1-2H3
InChIKeyVMDMRVQCRYPOQN-UHFFFAOYSA-N
MW409.34 g/mol
LogP4.64
Rot. Bonds3

About 5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168537462) has the molecular formula C20H15F4NO4 and a molecular weight of 409.34 g/mol. Its IUPAC name is 5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168537462
Molecular FormulaC20H15F4NO4
Molecular Weight409.34 g/mol
Exact Mass409.09
IUPAC Name5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(-c3ccc(F)c(C(F)(F)F)c3)cc2)C(=O)O1
InChIInChI=1S/C20H15F4NO4/c1-19(2)28-17(26)14(18(27)29-19)10-25-13-6-3-11(4-7-13)12-5-8-16(21)15(9-12)20(22,23)24/h3-10,25H,1-2H3
InChIKeyVMDMRVQCRYPOQN-UHFFFAOYSA-N
XLogP4.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168537462) is 5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc(-c3ccc(F)c(C(F)(F)F)c3)cc2)C(=O)O1.
What is the InChIKey of 5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is VMDMRVQCRYPOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4NO4/c1-19(2)28-17(26)14(18(27)29-19)10-25-13-6-3-11(4-7-13)12-5-8-16(21)15(9-12)20(22,23)24/h3-10,25H,1-2H3.
What are the key properties of 5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 409.34 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).