diethyl 2-[(2,3,4-trifluoro-N-propan-2-ylanilino)methylidene]propanedioate

C17H20F3NO4 — CID 13477691

IUPACdiethyl 2-[(2,3,4-trifluoro-N-propan-2-ylanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CN(c1ccc(F)c(F)c1F)C(C)C)C(=O)OCC
InChIInChI=1S/C17H20F3NO4/c1-5-24-16(22)11(17(23)25-6-2)9-21(10(3)4)13-8-7-12(18)14(19)15(13)20/h7-10H,5-6H2,1-4H3
InChIKeyXQIIPHXYBGEIFJ-UHFFFAOYSA-N
MW359.34 g/mol
LogP3.33
Rot. Bonds7

About diethyl 2-[(2,3,4-trifluoro-N-propan-2-ylanilino)methylidene]propanedioate

diethyl 2-[(2,3,4-trifluoro-N-propan-2-ylanilino)methylidene]propanedioate (PubChem CID 13477691) has the molecular formula C17H20F3NO4 and a molecular weight of 359.34 g/mol. Its IUPAC name is diethyl 2-[(2,3,4-trifluoro-N-propan-2-ylanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2,3,4-trifluoro-N-propan-2-ylanilino)methylidene]propanedioate
PubChem CID13477691
Molecular FormulaC17H20F3NO4
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Namediethyl 2-[(2,3,4-trifluoro-N-propan-2-ylanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CN(c1ccc(F)c(F)c1F)C(C)C)C(=O)OCC
InChIInChI=1S/C17H20F3NO4/c1-5-24-16(22)11(17(23)25-6-2)9-21(10(3)4)13-8-7-12(18)14(19)15(13)20/h7-10H,5-6H2,1-4H3
InChIKeyXQIIPHXYBGEIFJ-UHFFFAOYSA-N
XLogP3.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze diethyl 2-[(2,3,4-trifluoro-N-propan-2-ylanilino)methylidene]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2,3,4-trifluoro-N-propan-2-ylanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(2,3,4-trifluoro-N-propan-2-ylanilino)methylidene]propanedioate (CID 13477691) is diethyl 2-[(2,3,4-trifluoro-N-propan-2-ylanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(2,3,4-trifluoro-N-propan-2-ylanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(2,3,4-trifluoro-N-propan-2-ylanilino)methylidene]propanedioate is CCOC(=O)C(=CN(c1ccc(F)c(F)c1F)C(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2,3,4-trifluoro-N-propan-2-ylanilino)methylidene]propanedioate?
The InChIKey is XQIIPHXYBGEIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO4/c1-5-24-16(22)11(17(23)25-6-2)9-21(10(3)4)13-8-7-12(18)14(19)15(13)20/h7-10H,5-6H2,1-4H3.
What are the key properties of diethyl 2-[(2,3,4-trifluoro-N-propan-2-ylanilino)methylidene]propanedioate?
diethyl 2-[(2,3,4-trifluoro-N-propan-2-ylanilino)methylidene]propanedioate has a molecular weight of 359.34 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2,3,4-trifluoro-N-propan-2-ylanilino)methylidene]propanedioate is sourced from PubChem (CID 13477691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).