diethyl 2-[(2,3,4-trifluoroanilino)methylidene]propanedioate

C14H14F3NO4 — CID 2298790

IUPACdiethyl 2-[(2,3,4-trifluoroanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(F)c(F)c1F)C(=O)OCC
InChIInChI=1S/C14H14F3NO4/c1-3-21-13(19)8(14(20)22-4-2)7-18-10-6-5-9(15)11(16)12(10)17/h5-7,18H,3-4H2,1-2H3
InChIKeyKSWGDSAIUPPJIB-UHFFFAOYSA-N
MW317.26 g/mol
LogP2.53
Rot. Bonds6

About diethyl 2-[(2,3,4-trifluoroanilino)methylidene]propanedioate

diethyl 2-[(2,3,4-trifluoroanilino)methylidene]propanedioate (PubChem CID 2298790) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is diethyl 2-[(2,3,4-trifluoroanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2,3,4-trifluoroanilino)methylidene]propanedioate
PubChem CID2298790
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Namediethyl 2-[(2,3,4-trifluoroanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(F)c(F)c1F)C(=O)OCC
InChIInChI=1S/C14H14F3NO4/c1-3-21-13(19)8(14(20)22-4-2)7-18-10-6-5-9(15)11(16)12(10)17/h5-7,18H,3-4H2,1-2H3
InChIKeyKSWGDSAIUPPJIB-UHFFFAOYSA-N
XLogP2.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.53
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2,3,4-trifluoroanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(2,3,4-trifluoroanilino)methylidene]propanedioate (CID 2298790) is diethyl 2-[(2,3,4-trifluoroanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(2,3,4-trifluoroanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(2,3,4-trifluoroanilino)methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(F)c(F)c1F)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2,3,4-trifluoroanilino)methylidene]propanedioate?
The InChIKey is KSWGDSAIUPPJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO4/c1-3-21-13(19)8(14(20)22-4-2)7-18-10-6-5-9(15)11(16)12(10)17/h5-7,18H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(2,3,4-trifluoroanilino)methylidene]propanedioate?
diethyl 2-[(2,3,4-trifluoroanilino)methylidene]propanedioate has a molecular weight of 317.26 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2,3,4-trifluoroanilino)methylidene]propanedioate is sourced from PubChem (CID 2298790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).