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

C13H10ClF2NO4 — CID 168537935

IUPAC5-[(2-chloro-3,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2c(F)ccc(F)c2Cl)C(=O)O1
InChIInChI=1S/C13H10ClF2NO4/c1-13(2)20-11(18)6(12(19)21-13)5-17-10-8(16)4-3-7(15)9(10)14/h3-5,17H,1-2H3
InChIKeyHVAWIJNLRBFUCX-UHFFFAOYSA-N
MW317.68 g/mol
LogP2.75
Rot. Bonds2

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

5-[(2-chloro-3,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168537935) has the molecular formula C13H10ClF2NO4 and a molecular weight of 317.68 g/mol. Its IUPAC name is 5-[(2-chloro-3,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2-chloro-3,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168537935
Molecular FormulaC13H10ClF2NO4
Molecular Weight317.68 g/mol
Exact Mass317.03
IUPAC Name5-[(2-chloro-3,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2c(F)ccc(F)c2Cl)C(=O)O1
InChIInChI=1S/C13H10ClF2NO4/c1-13(2)20-11(18)6(12(19)21-13)5-17-10-8(16)4-3-7(15)9(10)14/h3-5,17H,1-2H3
InChIKeyHVAWIJNLRBFUCX-UHFFFAOYSA-N
XLogP2.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.68
LogP ≤ 52.75
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_1', '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-chloro-3,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2-chloro-3,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168537935) is 5-[(2-chloro-3,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2-chloro-3,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2-chloro-3,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2c(F)ccc(F)c2Cl)C(=O)O1.
What is the InChIKey of 5-[(2-chloro-3,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is HVAWIJNLRBFUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2NO4/c1-13(2)20-11(18)6(12(19)21-13)5-17-10-8(16)4-3-7(15)9(10)14/h3-5,17H,1-2H3.
What are the key properties of 5-[(2-chloro-3,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2-chloro-3,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 317.68 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-3,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).