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

C14H11ClF3NO4 — CID 168536799

IUPAC5-[[3-chloro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cc(Cl)cc(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C14H11ClF3NO4/c1-13(2)22-11(20)10(12(21)23-13)6-19-9-4-7(14(16,17)18)3-8(15)5-9/h3-6,19H,1-2H3
InChIKeyIPVPKUCQDBCPAW-UHFFFAOYSA-N
MW349.69 g/mol
LogP3.49
Rot. Bonds2

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

5-[[3-chloro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168536799) has the molecular formula C14H11ClF3NO4 and a molecular weight of 349.69 g/mol. Its IUPAC name is 5-[[3-chloro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[3-chloro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168536799
Molecular FormulaC14H11ClF3NO4
Molecular Weight349.69 g/mol
Exact Mass349.03
IUPAC Name5-[[3-chloro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cc(Cl)cc(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C14H11ClF3NO4/c1-13(2)22-11(20)10(12(21)23-13)6-19-9-4-7(14(16,17)18)3-8(15)5-9/h3-6,19H,1-2H3
InChIKeyIPVPKUCQDBCPAW-UHFFFAOYSA-N
XLogP3.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.69
LogP ≤ 53.49
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-[[3-chloro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[3-chloro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168536799) is 5-[[3-chloro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[3-chloro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[3-chloro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2cc(Cl)cc(C(F)(F)F)c2)C(=O)O1.
What is the InChIKey of 5-[[3-chloro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is IPVPKUCQDBCPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO4/c1-13(2)22-11(20)10(12(21)23-13)6-19-9-4-7(14(16,17)18)3-8(15)5-9/h3-6,19H,1-2H3.
What are the key properties of 5-[[3-chloro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[3-chloro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 349.69 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-5-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168536799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).