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

C15H13ClF3NO4 — CID 175502098

IUPAC5-[[2-chloro-5-(1,2,2-trifluoroethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cc(C(F)C(F)F)ccc2Cl)C(=O)O1
InChIInChI=1S/C15H13ClF3NO4/c1-15(2)23-13(21)8(14(22)24-15)6-20-10-5-7(3-4-9(10)16)11(17)12(18)19/h3-6,11-12,20H,1-2H3
InChIKeyJSYZKMNMGWGWMD-UHFFFAOYSA-N
MW363.72 g/mol
LogP3.75
Rot. Bonds4

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

5-[[2-chloro-5-(1,2,2-trifluoroethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 175502098) has the molecular formula C15H13ClF3NO4 and a molecular weight of 363.72 g/mol. Its IUPAC name is 5-[[2-chloro-5-(1,2,2-trifluoroethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2-chloro-5-(1,2,2-trifluoroethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID175502098
Molecular FormulaC15H13ClF3NO4
Molecular Weight363.72 g/mol
Exact Mass363.05
IUPAC Name5-[[2-chloro-5-(1,2,2-trifluoroethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cc(C(F)C(F)F)ccc2Cl)C(=O)O1
InChIInChI=1S/C15H13ClF3NO4/c1-15(2)23-13(21)8(14(22)24-15)6-20-10-5-7(3-4-9(10)16)11(17)12(18)19/h3-6,11-12,20H,1-2H3
InChIKeyJSYZKMNMGWGWMD-UHFFFAOYSA-N
XLogP3.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.72
LogP ≤ 53.75
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-[[2-chloro-5-(1,2,2-trifluoroethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2-chloro-5-(1,2,2-trifluoroethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 175502098) is 5-[[2-chloro-5-(1,2,2-trifluoroethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2-chloro-5-(1,2,2-trifluoroethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2-chloro-5-(1,2,2-trifluoroethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2cc(C(F)C(F)F)ccc2Cl)C(=O)O1.
What is the InChIKey of 5-[[2-chloro-5-(1,2,2-trifluoroethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is JSYZKMNMGWGWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO4/c1-15(2)23-13(21)8(14(22)24-15)6-20-10-5-7(3-4-9(10)16)11(17)12(18)19/h3-6,11-12,20H,1-2H3.
What are the key properties of 5-[[2-chloro-5-(1,2,2-trifluoroethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2-chloro-5-(1,2,2-trifluoroethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 363.72 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-5-(1,2,2-trifluoroethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 175502098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).