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

C16H14F6N2O4 — CID 168538583

IUPAC2,2-dimethyl-5-[[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cc(C(F)(F)F)ccc2NCC(F)(F)F)C(=O)O1
InChIInChI=1S/C16H14F6N2O4/c1-14(2)27-12(25)9(13(26)28-14)6-23-11-5-8(16(20,21)22)3-4-10(11)24-7-15(17,18)19/h3-6,23-24H,7H2,1-2H3
InChIKeyCSFNEMUSXLXNPX-UHFFFAOYSA-N
MW412.29 g/mol
LogP3.81
Rot. Bonds4

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

2,2-dimethyl-5-[[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168538583) has the molecular formula C16H14F6N2O4 and a molecular weight of 412.29 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168538583
Molecular FormulaC16H14F6N2O4
Molecular Weight412.29 g/mol
Exact Mass412.09
IUPAC Name2,2-dimethyl-5-[[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cc(C(F)(F)F)ccc2NCC(F)(F)F)C(=O)O1
InChIInChI=1S/C16H14F6N2O4/c1-14(2)27-12(25)9(13(26)28-14)6-23-11-5-8(16(20,21)22)3-4-10(11)24-7-15(17,18)19/h3-6,23-24H,7H2,1-2H3
InChIKeyCSFNEMUSXLXNPX-UHFFFAOYSA-N
XLogP3.81
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 53.81
H-Bond Donors ≤ 52
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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Related Compounds

5-[[2-bromo-3-fluoro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538472
5-tert-butyl-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzonitrile
CID 168537050
5-[[2-bromo-4-fluoro-3-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537319
5-[[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538481
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
2,2-dimethyl-5-[(2,3,4-trifluoroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168511579
5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540307
5-[[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540585
5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540695
2,2-dimethyl-5-[[2-(2,2,2-trifluoroacetyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168540575
5-[(2,3-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541140
5-[(2-tert-butylsulfanylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537541

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168538583) is 2,2-dimethyl-5-[[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2cc(C(F)(F)F)ccc2NCC(F)(F)F)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is CSFNEMUSXLXNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6N2O4/c1-14(2)27-12(25)9(13(26)28-14)6-23-11-5-8(16(20,21)22)3-4-10(11)24-7-15(17,18)19/h3-6,23-24H,7H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 412.29 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168538583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).