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

C15H11F6NO4 — CID 2819729

IUPAC5-[[3,5-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C15H11F6NO4/c1-13(2)25-11(23)10(12(24)26-13)6-22-9-4-7(14(16,17)18)3-8(5-9)15(19,20)21/h3-6,22H,1-2H3
InChIKeyXMPSVXUZYWFNRT-UHFFFAOYSA-N
MW383.24 g/mol
LogP3.86
Rot. Bonds2

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

5-[[3,5-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 2819729) has the molecular formula C15H11F6NO4 and a molecular weight of 383.24 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID2819729
Molecular FormulaC15H11F6NO4
Molecular Weight383.24 g/mol
Exact Mass383.06
IUPAC Name5-[[3,5-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C15H11F6NO4/c1-13(2)25-11(23)10(12(24)26-13)6-22-9-4-7(14(16,17)18)3-8(5-9)15(19,20)21/h3-6,22H,1-2H3
InChIKeyXMPSVXUZYWFNRT-UHFFFAOYSA-N
XLogP3.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 53.86
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'}

Analyze 5-[[3,5-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[3,5-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 2819729) is 5-[[3,5-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is XMPSVXUZYWFNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F6NO4/c1-13(2)25-11(23)10(12(24)26-13)6-22-9-4-7(14(16,17)18)3-8(5-9)15(19,20)21/h3-6,22H,1-2H3.
What are the key properties of 5-[[3,5-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[3,5-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 383.24 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 2819729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).