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

C15H12F3NO5 — CID 168540575

IUPAC2,2-dimethyl-5-[[2-(2,2,2-trifluoroacetyl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccccc2C(=O)C(F)(F)F)C(=O)O1
InChIInChI=1S/C15H12F3NO5/c1-14(2)23-12(21)9(13(22)24-14)7-19-10-6-4-3-5-8(10)11(20)15(16,17)18/h3-7,19H,1-2H3
InChIKeySVNPNFVEJUSSNI-UHFFFAOYSA-N
MW343.26 g/mol
LogP2.56
Rot. Bonds3

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

2,2-dimethyl-5-[[2-(2,2,2-trifluoroacetyl)anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168540575) has the molecular formula C15H12F3NO5 and a molecular weight of 343.26 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[2-(2,2,2-trifluoroacetyl)anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[2-(2,2,2-trifluoroacetyl)anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168540575
Molecular FormulaC15H12F3NO5
Molecular Weight343.26 g/mol
Exact Mass343.07
IUPAC Name2,2-dimethyl-5-[[2-(2,2,2-trifluoroacetyl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccccc2C(=O)C(F)(F)F)C(=O)O1
InChIInChI=1S/C15H12F3NO5/c1-14(2)23-12(21)9(13(22)24-14)7-19-10-6-4-3-5-8(10)11(20)15(16,17)18/h3-7,19H,1-2H3
InChIKeySVNPNFVEJUSSNI-UHFFFAOYSA-N
XLogP2.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 52.56
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[2-(2,2,2-trifluoroacetyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[2-(2,2,2-trifluoroacetyl)anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168540575) is 2,2-dimethyl-5-[[2-(2,2,2-trifluoroacetyl)anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[2-(2,2,2-trifluoroacetyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[2-(2,2,2-trifluoroacetyl)anilino]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccccc2C(=O)C(F)(F)F)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[2-(2,2,2-trifluoroacetyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is SVNPNFVEJUSSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO5/c1-14(2)23-12(21)9(13(22)24-14)7-19-10-6-4-3-5-8(10)11(20)15(16,17)18/h3-7,19H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[2-(2,2,2-trifluoroacetyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[2-(2,2,2-trifluoroacetyl)anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 343.26 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[2-(2,2,2-trifluoroacetyl)anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168540575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).