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

C13H10BrClFNO4 — CID 155930999

IUPAC5-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(Cl)c(Br)c2F)C(=O)O1
InChIInChI=1S/C13H10BrClFNO4/c1-13(2)20-11(18)6(12(19)21-13)5-17-8-4-3-7(15)9(14)10(8)16/h3-5,17H,1-2H3
InChIKeyKAGDTZBVWUQMFM-UHFFFAOYSA-N
MW378.58 g/mol
LogP3.37
Rot. Bonds2

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

5-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 155930999) has the molecular formula C13H10BrClFNO4 and a molecular weight of 378.58 g/mol. Its IUPAC name is 5-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID155930999
Molecular FormulaC13H10BrClFNO4
Molecular Weight378.58 g/mol
Exact Mass376.95
IUPAC Name5-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(Cl)c(Br)c2F)C(=O)O1
InChIInChI=1S/C13H10BrClFNO4/c1-13(2)20-11(18)6(12(19)21-13)5-17-8-4-3-7(15)9(14)10(8)16/h3-5,17H,1-2H3
InChIKeyKAGDTZBVWUQMFM-UHFFFAOYSA-N
XLogP3.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.58
LogP ≤ 53.37
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': 'halogenated_ring_2', '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-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 155930999) is 5-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc(Cl)c(Br)c2F)C(=O)O1.
What is the InChIKey of 5-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is KAGDTZBVWUQMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNO4/c1-13(2)20-11(18)6(12(19)21-13)5-17-8-4-3-7(15)9(14)10(8)16/h3-5,17H,1-2H3.
What are the key properties of 5-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 378.58 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 155930999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).