diethyl 2-[[4-(trifluoromethyl)anilino]methylidene]propanedioate

C15H16F3NO4 — CID 2806377

IUPACdiethyl 2-[[4-(trifluoromethyl)anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(C(F)(F)F)cc1)C(=O)OCC
InChIInChI=1S/C15H16F3NO4/c1-3-22-13(20)12(14(21)23-4-2)9-19-11-7-5-10(6-8-11)15(16,17)18/h5-9,19H,3-4H2,1-2H3
InChIKeyJJXDEKZGHIXHPA-UHFFFAOYSA-N
MW331.29 g/mol
LogP3.13
Rot. Bonds6

About diethyl 2-[[4-(trifluoromethyl)anilino]methylidene]propanedioate

diethyl 2-[[4-(trifluoromethyl)anilino]methylidene]propanedioate (PubChem CID 2806377) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is diethyl 2-[[4-(trifluoromethyl)anilino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-(trifluoromethyl)anilino]methylidene]propanedioate
PubChem CID2806377
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Namediethyl 2-[[4-(trifluoromethyl)anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(C(F)(F)F)cc1)C(=O)OCC
InChIInChI=1S/C15H16F3NO4/c1-3-22-13(20)12(14(21)23-4-2)9-19-11-7-5-10(6-8-11)15(16,17)18/h5-9,19H,3-4H2,1-2H3
InChIKeyJJXDEKZGHIXHPA-UHFFFAOYSA-N
XLogP3.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 diethyl 2-[[4-(trifluoromethyl)anilino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[4-(trifluoromethyl)anilino]methylidene]propanedioate (CID 2806377) is diethyl 2-[[4-(trifluoromethyl)anilino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[4-(trifluoromethyl)anilino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[4-(trifluoromethyl)anilino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(C(F)(F)F)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-(trifluoromethyl)anilino]methylidene]propanedioate?
The InChIKey is JJXDEKZGHIXHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4/c1-3-22-13(20)12(14(21)23-4-2)9-19-11-7-5-10(6-8-11)15(16,17)18/h5-9,19H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[[4-(trifluoromethyl)anilino]methylidene]propanedioate?
diethyl 2-[[4-(trifluoromethyl)anilino]methylidene]propanedioate has a molecular weight of 331.29 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-(trifluoromethyl)anilino]methylidene]propanedioate is sourced from PubChem (CID 2806377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).