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

C15H12Cl2F3NO4 — CID 168537901

IUPAC5-[[2,3-dichloro-6-methyl-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1c(C(F)(F)F)cc(Cl)c(Cl)c1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C15H12Cl2F3NO4/c1-6-8(15(18,19)20)4-9(16)10(17)11(6)21-5-7-12(22)24-14(2,3)25-13(7)23/h4-5,21H,1-3H3
InChIKeyMWMFIGFSCHLSIV-UHFFFAOYSA-N
MW398.16 g/mol
LogP4.45
Rot. Bonds2

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

5-[[2,3-dichloro-6-methyl-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168537901) has the molecular formula C15H12Cl2F3NO4 and a molecular weight of 398.16 g/mol. Its IUPAC name is 5-[[2,3-dichloro-6-methyl-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2,3-dichloro-6-methyl-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168537901
Molecular FormulaC15H12Cl2F3NO4
Molecular Weight398.16 g/mol
Exact Mass397.01
IUPAC Name5-[[2,3-dichloro-6-methyl-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1c(C(F)(F)F)cc(Cl)c(Cl)c1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C15H12Cl2F3NO4/c1-6-8(15(18,19)20)4-9(16)10(17)11(6)21-5-7-12(22)24-14(2,3)25-13(7)23/h4-5,21H,1-3H3
InChIKeyMWMFIGFSCHLSIV-UHFFFAOYSA-N
XLogP4.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.16
LogP ≤ 54.45
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-[[2,3-dichloro-6-methyl-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2,3-dichloro-6-methyl-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168537901) is 5-[[2,3-dichloro-6-methyl-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2,3-dichloro-6-methyl-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2,3-dichloro-6-methyl-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1c(C(F)(F)F)cc(Cl)c(Cl)c1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[[2,3-dichloro-6-methyl-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is MWMFIGFSCHLSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2F3NO4/c1-6-8(15(18,19)20)4-9(16)10(17)11(6)21-5-7-12(22)24-14(2,3)25-13(7)23/h4-5,21H,1-3H3.
What are the key properties of 5-[[2,3-dichloro-6-methyl-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2,3-dichloro-6-methyl-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 398.16 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,3-dichloro-6-methyl-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).