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

C15H14F3NO4 — CID 168536608

IUPAC2,2-dimethyl-5-[[2-methyl-3-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1c(NC=C2C(=O)OC(C)(C)OC2=O)cccc1C(F)(F)F
InChIInChI=1S/C15H14F3NO4/c1-8-10(15(16,17)18)5-4-6-11(8)19-7-9-12(20)22-14(2,3)23-13(9)21/h4-7,19H,1-3H3
InChIKeyFXYPHLQXKUSXLF-UHFFFAOYSA-N
MW329.27 g/mol
LogP3.15
Rot. Bonds2

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

2,2-dimethyl-5-[[2-methyl-3-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168536608) has the molecular formula C15H14F3NO4 and a molecular weight of 329.27 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[2-methyl-3-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[2-methyl-3-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168536608
Molecular FormulaC15H14F3NO4
Molecular Weight329.27 g/mol
Exact Mass329.09
IUPAC Name2,2-dimethyl-5-[[2-methyl-3-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1c(NC=C2C(=O)OC(C)(C)OC2=O)cccc1C(F)(F)F
InChIInChI=1S/C15H14F3NO4/c1-8-10(15(16,17)18)5-4-6-11(8)19-7-9-12(20)22-14(2,3)23-13(9)21/h4-7,19H,1-3H3
InChIKeyFXYPHLQXKUSXLF-UHFFFAOYSA-N
XLogP3.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.15
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-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537628
5-[(2-fluoro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 162001291
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylbenzamide
CID 168537335
5-[(2,3-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541140
5-[(2-chloro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540827
2,2-dimethyl-5-[[2-(2,2,2-trifluoroacetyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168540575
5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540307
5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537460
5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537462
5-[(2,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168511574
2,2-dimethyl-5-[(2,3,4-trifluoroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168511579
2,2-dimethyl-5-[[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168538583

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[2-methyl-3-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[2-methyl-3-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168536608) is 2,2-dimethyl-5-[[2-methyl-3-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[2-methyl-3-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[2-methyl-3-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione is Cc1c(NC=C2C(=O)OC(C)(C)OC2=O)cccc1C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-5-[[2-methyl-3-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is FXYPHLQXKUSXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO4/c1-8-10(15(16,17)18)5-4-6-11(8)19-7-9-12(20)22-14(2,3)23-13(9)21/h4-7,19H,1-3H3.
What are the key properties of 2,2-dimethyl-5-[[2-methyl-3-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[2-methyl-3-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 329.27 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[2-methyl-3-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168536608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).