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

C15H14F3NO5 — CID 168539169

IUPAC2,2-dimethyl-5-[[4-(2,2,2-trifluoroethoxy)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(OCC(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C15H14F3NO5/c1-14(2)23-12(20)11(13(21)24-14)7-19-9-3-5-10(6-4-9)22-8-15(16,17)18/h3-7,19H,8H2,1-2H3
InChIKeyRKDLQRAQYQUCQP-UHFFFAOYSA-N
MW345.27 g/mol
LogP2.76
Rot. Bonds4

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

2,2-dimethyl-5-[[4-(2,2,2-trifluoroethoxy)anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168539169) has the molecular formula C15H14F3NO5 and a molecular weight of 345.27 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[4-(2,2,2-trifluoroethoxy)anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[4-(2,2,2-trifluoroethoxy)anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168539169
Molecular FormulaC15H14F3NO5
Molecular Weight345.27 g/mol
Exact Mass345.08
IUPAC Name2,2-dimethyl-5-[[4-(2,2,2-trifluoroethoxy)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(OCC(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C15H14F3NO5/c1-14(2)23-12(20)11(13(21)24-14)7-19-9-3-5-10(6-4-9)22-8-15(16,17)18/h3-7,19H,8H2,1-2H3
InChIKeyRKDLQRAQYQUCQP-UHFFFAOYSA-N
XLogP2.76
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 52.76
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'}

Analyze 2,2-dimethyl-5-[[4-(2,2,2-trifluoroethoxy)anilino]methylidene]-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 2,2-dimethyl-5-[[4-(2,2,2-trifluoroethoxy)anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[4-(2,2,2-trifluoroethoxy)anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168539169) is 2,2-dimethyl-5-[[4-(2,2,2-trifluoroethoxy)anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[4-(2,2,2-trifluoroethoxy)anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[4-(2,2,2-trifluoroethoxy)anilino]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc(OCC(F)(F)F)cc2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[4-(2,2,2-trifluoroethoxy)anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is RKDLQRAQYQUCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO5/c1-14(2)23-12(20)11(13(21)24-14)7-19-9-3-5-10(6-4-9)22-8-15(16,17)18/h3-7,19H,8H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[4-(2,2,2-trifluoroethoxy)anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[4-(2,2,2-trifluoroethoxy)anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 345.27 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[4-(2,2,2-trifluoroethoxy)anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).