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

C15H15F2NO5 — CID 168539585

IUPAC5-[[4-(2,2-difluoroethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(OCC(F)F)cc2)C(=O)O1
InChIInChI=1S/C15H15F2NO5/c1-15(2)22-13(19)11(14(20)23-15)7-18-9-3-5-10(6-4-9)21-8-12(16)17/h3-7,12,18H,8H2,1-2H3
InChIKeyCJRLMOPXEBAOTI-UHFFFAOYSA-N
MW327.28 g/mol
LogP2.46
Rot. Bonds5

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

5-[[4-(2,2-difluoroethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168539585) has the molecular formula C15H15F2NO5 and a molecular weight of 327.28 g/mol. Its IUPAC name is 5-[[4-(2,2-difluoroethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(2,2-difluoroethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168539585
Molecular FormulaC15H15F2NO5
Molecular Weight327.28 g/mol
Exact Mass327.09
IUPAC Name5-[[4-(2,2-difluoroethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(OCC(F)F)cc2)C(=O)O1
InChIInChI=1S/C15H15F2NO5/c1-15(2)22-13(19)11(14(20)23-15)7-18-9-3-5-10(6-4-9)21-8-12(16)17/h3-7,12,18H,8H2,1-2H3
InChIKeyCJRLMOPXEBAOTI-UHFFFAOYSA-N
XLogP2.46
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 52.46
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 5-[[4-(2,2-difluoroethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[4-(2,2-difluoroethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168539585) is 5-[[4-(2,2-difluoroethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[4-(2,2-difluoroethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[4-(2,2-difluoroethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc(OCC(F)F)cc2)C(=O)O1.
What is the InChIKey of 5-[[4-(2,2-difluoroethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is CJRLMOPXEBAOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO5/c1-15(2)22-13(19)11(14(20)23-15)7-18-9-3-5-10(6-4-9)21-8-12(16)17/h3-7,12,18H,8H2,1-2H3.
What are the key properties of 5-[[4-(2,2-difluoroethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[4-(2,2-difluoroethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 327.28 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,2-difluoroethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).