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

C14H10BrF4NO4 — CID 168538472

IUPAC5-[[2-bromo-3-fluoro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cc(C(F)(F)F)cc(F)c2Br)C(=O)O1
InChIInChI=1S/C14H10BrF4NO4/c1-13(2)23-11(21)7(12(22)24-13)5-20-9-4-6(14(17,18)19)3-8(16)10(9)15/h3-5,20H,1-2H3
InChIKeyLTTBQDQQPYOGRE-UHFFFAOYSA-N
MW412.13 g/mol
LogP3.74
Rot. Bonds2

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

5-[[2-bromo-3-fluoro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168538472) has the molecular formula C14H10BrF4NO4 and a molecular weight of 412.13 g/mol. Its IUPAC name is 5-[[2-bromo-3-fluoro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2-bromo-3-fluoro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168538472
Molecular FormulaC14H10BrF4NO4
Molecular Weight412.13 g/mol
Exact Mass410.97
IUPAC Name5-[[2-bromo-3-fluoro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cc(C(F)(F)F)cc(F)c2Br)C(=O)O1
InChIInChI=1S/C14H10BrF4NO4/c1-13(2)23-11(21)7(12(22)24-13)5-20-9-4-6(14(17,18)19)3-8(16)10(9)15/h3-5,20H,1-2H3
InChIKeyLTTBQDQQPYOGRE-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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Frequently Asked Questions

What is the IUPAC name of 5-[[2-bromo-3-fluoro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2-bromo-3-fluoro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168538472) is 5-[[2-bromo-3-fluoro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2-bromo-3-fluoro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2-bromo-3-fluoro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2cc(C(F)(F)F)cc(F)c2Br)C(=O)O1.
What is the InChIKey of 5-[[2-bromo-3-fluoro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is LTTBQDQQPYOGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF4NO4/c1-13(2)23-11(21)7(12(22)24-13)5-20-9-4-6(14(17,18)19)3-8(16)10(9)15/h3-5,20H,1-2H3.
What are the key properties of 5-[[2-bromo-3-fluoro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2-bromo-3-fluoro-5-(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-3-fluoro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168538472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).