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

C14H13F2NO4 — CID 168540307

IUPAC5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(F)c1F
InChIInChI=1S/C14H13F2NO4/c1-7-4-5-9(11(16)10(7)15)17-6-8-12(18)20-14(2,3)21-13(8)19/h4-6,17H,1-3H3
InChIKeyWDENIXBBZTYSJJ-UHFFFAOYSA-N
MW297.26 g/mol
LogP2.41
Rot. Bonds2

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

5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168540307) has the molecular formula C14H13F2NO4 and a molecular weight of 297.26 g/mol. Its IUPAC name is 5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168540307
Molecular FormulaC14H13F2NO4
Molecular Weight297.26 g/mol
Exact Mass297.08
IUPAC Name5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(F)c1F
InChIInChI=1S/C14H13F2NO4/c1-7-4-5-9(11(16)10(7)15)17-6-8-12(18)20-14(2,3)21-13(8)19/h4-6,17H,1-3H3
InChIKeyWDENIXBBZTYSJJ-UHFFFAOYSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 52.41
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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Related Compounds

5-[(2-fluoro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 162001291
5-[(2,3-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541140
5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537460
5-[(4-fluoro-2-iodo-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539198
5-[(2-fluoro-4-iodoanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168511696
5-[[(2-bromo-3-fluoro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 171752529
5-[(5-chloro-2-fluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540424
5-[(2-bromo-4-fluoro-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540769
5-[(2-chloro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540827
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylbenzamide
CID 168540819
5-[(4-ethynyl-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539943
5-[(2,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168511574

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168540307) is 5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(F)c1F.
What is the InChIKey of 5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is WDENIXBBZTYSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO4/c1-7-4-5-9(11(16)10(7)15)17-6-8-12(18)20-14(2,3)21-13(8)19/h4-6,17H,1-3H3.
What are the key properties of 5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 297.26 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168540307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).