2,2-dimethyl-5-[[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione

C14H9Cl3F3NO4S — CID 168538953

IUPAC2,2-dimethyl-5-[[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2c(Cl)cc(SC(F)(F)F)c(Cl)c2Cl)C(=O)O1
InChIInChI=1S/C14H9Cl3F3NO4S/c1-13(2)24-11(22)5(12(23)25-13)4-21-10-6(15)3-7(8(16)9(10)17)26-14(18,19)20/h3-4,21H,1-2H3
InChIKeyOEXVKFWKTGYERZ-UHFFFAOYSA-N
MW450.65 g/mol
LogP5.39
Rot. Bonds3

About 2,2-dimethyl-5-[[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168538953) has the molecular formula C14H9Cl3F3NO4S and a molecular weight of 450.65 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168538953
Molecular FormulaC14H9Cl3F3NO4S
Molecular Weight450.65 g/mol
Exact Mass448.93
IUPAC Name2,2-dimethyl-5-[[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2c(Cl)cc(SC(F)(F)F)c(Cl)c2Cl)C(=O)O1
InChIInChI=1S/C14H9Cl3F3NO4S/c1-13(2)24-11(22)5(12(23)25-13)4-21-10-6(15)3-7(8(16)9(10)17)26-14(18,19)20/h3-4,21H,1-2H3
InChIKeyOEXVKFWKTGYERZ-UHFFFAOYSA-N
XLogP5.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2,2-dimethyl-5-[[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168538953) is 2,2-dimethyl-5-[[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2c(Cl)cc(SC(F)(F)F)c(Cl)c2Cl)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is OEXVKFWKTGYERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3F3NO4S/c1-13(2)24-11(22)5(12(23)25-13)4-21-10-6(15)3-7(8(16)9(10)17)26-14(18,19)20/h3-4,21H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 450.65 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168538953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).