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

C14H10BrF4NO4 — CID 168537319

IUPAC5-[[2-bromo-4-fluoro-3-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(F)c(C(F)(F)F)c2Br)C(=O)O1
InChIInChI=1S/C14H10BrF4NO4/c1-13(2)23-11(21)6(12(22)24-13)5-20-8-4-3-7(16)9(10(8)15)14(17,18)19/h3-5,20H,1-2H3
InChIKeyWSSCOFHDOWEBHS-UHFFFAOYSA-N
MW412.13 g/mol
LogP3.74
Rot. Bonds2

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

5-[[2-bromo-4-fluoro-3-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168537319) has the molecular formula C14H10BrF4NO4 and a molecular weight of 412.13 g/mol. Its IUPAC name is 5-[[2-bromo-4-fluoro-3-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2-bromo-4-fluoro-3-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168537319
Molecular FormulaC14H10BrF4NO4
Molecular Weight412.13 g/mol
Exact Mass410.97
IUPAC Name5-[[2-bromo-4-fluoro-3-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(F)c(C(F)(F)F)c2Br)C(=O)O1
InChIInChI=1S/C14H10BrF4NO4/c1-13(2)23-11(21)6(12(22)24-13)5-20-8-4-3-7(16)9(10(8)15)14(17,18)19/h3-5,20H,1-2H3
InChIKeyWSSCOFHDOWEBHS-UHFFFAOYSA-N
XLogP3.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.13
LogP ≤ 53.74
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-5-methylphenyl)amino]methylidene}-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 757269
2,2-Dimethyl-5-[[3-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 691117
5-[[3,5-Bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 2819729
2,2-Dimethyl-5-{[2-(trifluoromethyl)anilino]methylene}-1,3-dioxane-4,6-dione
CID 3504680
5-[(4-Bromophenylamino)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 2751154
5-[(2-Bromo-phenylamino)-methylene]-2,2-dimethyl-[1,3]dioxane-4,6-dione
CID 15329584
2,2-Dimethyl-5-[[4-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 2751150
5-[(2-Bromo-5-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 57367209
5-(((4-Bromo-3-fluorophenyl)amino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 90047122
5-(((3-Bromo-4-fluorophenyl)amino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 118193889
5-[(3-Bromo-2,4-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 138678810
5-[(3-Bromo-5-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 154649590

Frequently Asked Questions

What is the IUPAC name of 5-[[2-bromo-4-fluoro-3-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2-bromo-4-fluoro-3-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168537319) is 5-[[2-bromo-4-fluoro-3-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2-bromo-4-fluoro-3-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2-bromo-4-fluoro-3-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc(F)c(C(F)(F)F)c2Br)C(=O)O1.
What is the InChIKey of 5-[[2-bromo-4-fluoro-3-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is WSSCOFHDOWEBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF4NO4/c1-13(2)23-11(21)6(12(22)24-13)5-20-8-4-3-7(16)9(10(8)15)14(17,18)19/h3-5,20H,1-2H3.
What are the key properties of 5-[[2-bromo-4-fluoro-3-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2-bromo-4-fluoro-3-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 412.13 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-bromo-4-fluoro-3-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).