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

C20H16F3NO5 — CID 168539651

IUPAC2,2-dimethyl-5-[[2-[4-(trifluoromethoxy)phenyl]anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccccc2-c2ccc(OC(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C20H16F3NO5/c1-19(2)28-17(25)15(18(26)29-19)11-24-16-6-4-3-5-14(16)12-7-9-13(10-8-12)27-20(21,22)23/h3-11,24H,1-2H3
InChIKeyAUXAPZIKTBNILA-UHFFFAOYSA-N
MW407.34 g/mol
LogP4.38
Rot. Bonds4

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

2,2-dimethyl-5-[[2-[4-(trifluoromethoxy)phenyl]anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168539651) has the molecular formula C20H16F3NO5 and a molecular weight of 407.34 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[2-[4-(trifluoromethoxy)phenyl]anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[2-[4-(trifluoromethoxy)phenyl]anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168539651
Molecular FormulaC20H16F3NO5
Molecular Weight407.34 g/mol
Exact Mass407.10
IUPAC Name2,2-dimethyl-5-[[2-[4-(trifluoromethoxy)phenyl]anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccccc2-c2ccc(OC(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C20H16F3NO5/c1-19(2)28-17(25)15(18(26)29-19)11-24-16-6-4-3-5-14(16)12-7-9-13(10-8-12)27-20(21,22)23/h3-11,24H,1-2H3
InChIKeyAUXAPZIKTBNILA-UHFFFAOYSA-N
XLogP4.38
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 54.38
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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Related Compounds

2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-(trifluoromethoxy)benzoic acid
CID 168536856
(4-methylphenyl) 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 168537076
2,2-dimethyl-5-[[2-methyl-3-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168536608
2,2-dimethyl-5-[[2-(1,3-oxazol-5-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537289
5-[(2-fluoro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 162001291
5-[(2-tert-butylsulfanylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537541
2,2-dimethyl-5-[[4-(2,2,2-trifluoroethoxy)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539169
2,2-dimethyl-5-[[2-(4-oxo-3,1-benzoxazin-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168540448
2,2-dimethyl-5-[[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168540067
2,2-dimethyl-5-[(2-pyrrol-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168536968
1-[2-(4-methylphenyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71228197
5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540307

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[2-[4-(trifluoromethoxy)phenyl]anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[2-[4-(trifluoromethoxy)phenyl]anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168539651) is 2,2-dimethyl-5-[[2-[4-(trifluoromethoxy)phenyl]anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[2-[4-(trifluoromethoxy)phenyl]anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[2-[4-(trifluoromethoxy)phenyl]anilino]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccccc2-c2ccc(OC(F)(F)F)cc2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[2-[4-(trifluoromethoxy)phenyl]anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is AUXAPZIKTBNILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO5/c1-19(2)28-17(25)15(18(26)29-19)11-24-16-6-4-3-5-14(16)12-7-9-13(10-8-12)27-20(21,22)23/h3-11,24H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[2-[4-(trifluoromethoxy)phenyl]anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[2-[4-(trifluoromethoxy)phenyl]anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 407.34 g/mol, XLogP of 4.38, 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-[[2-[4-(trifluoromethoxy)phenyl]anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).