5-[1-(4-bromo-2-fluoroanilino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C14H13BrFNO4 — CID 126532251

IUPAC5-[1-(4-bromo-2-fluoroanilino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(Nc1ccc(Br)cc1F)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H13BrFNO4/c1-7(17-10-5-4-8(15)6-9(10)16)11-12(18)20-14(2,3)21-13(11)19/h4-6,17H,1-3H3
InChIKeyLHZUXISNKAOYMB-UHFFFAOYSA-N
MW358.16 g/mol
LogP3.11
Rot. Bonds2

About 5-[1-(4-bromo-2-fluoroanilino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[1-(4-bromo-2-fluoroanilino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 126532251) has the molecular formula C14H13BrFNO4 and a molecular weight of 358.16 g/mol. Its IUPAC name is 5-[1-(4-bromo-2-fluoroanilino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[1-(4-bromo-2-fluoroanilino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID126532251
Molecular FormulaC14H13BrFNO4
Molecular Weight358.16 g/mol
Exact Mass357.00
IUPAC Name5-[1-(4-bromo-2-fluoroanilino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(Nc1ccc(Br)cc1F)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H13BrFNO4/c1-7(17-10-5-4-8(15)6-9(10)16)11-12(18)20-14(2,3)21-13(11)19/h4-6,17H,1-3H3
InChIKeyLHZUXISNKAOYMB-UHFFFAOYSA-N
XLogP3.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.16
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[1-(4-bromo-2-fluoroanilino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[1-(4-bromo-2-fluoroanilino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 126532251) is 5-[1-(4-bromo-2-fluoroanilino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[1-(4-bromo-2-fluoroanilino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[1-(4-bromo-2-fluoroanilino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC(Nc1ccc(Br)cc1F)=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[1-(4-bromo-2-fluoroanilino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is LHZUXISNKAOYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO4/c1-7(17-10-5-4-8(15)6-9(10)16)11-12(18)20-14(2,3)21-13(11)19/h4-6,17H,1-3H3.
What are the key properties of 5-[1-(4-bromo-2-fluoroanilino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[1-(4-bromo-2-fluoroanilino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 358.16 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-bromo-2-fluoroanilino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 126532251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).