diethyl 2-[[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]methylidene]propanedioate

C16H17F4NO4 — CID 19926855

IUPACdiethyl 2-[[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CN(CCF)c1ccc(F)c(F)c1F)C(=O)OCC
InChIInChI=1S/C16H17F4NO4/c1-3-24-15(22)10(16(23)25-4-2)9-21(8-7-17)12-6-5-11(18)13(19)14(12)20/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyBDIDAXRWBQBFMI-UHFFFAOYSA-N
MW363.31 g/mol
LogP2.89
Rot. Bonds8

About diethyl 2-[[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]methylidene]propanedioate

diethyl 2-[[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]methylidene]propanedioate (PubChem CID 19926855) has the molecular formula C16H17F4NO4 and a molecular weight of 363.31 g/mol. Its IUPAC name is diethyl 2-[[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]methylidene]propanedioate
PubChem CID19926855
Molecular FormulaC16H17F4NO4
Molecular Weight363.31 g/mol
Exact Mass363.11
IUPAC Namediethyl 2-[[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CN(CCF)c1ccc(F)c(F)c1F)C(=O)OCC
InChIInChI=1S/C16H17F4NO4/c1-3-24-15(22)10(16(23)25-4-2)9-21(8-7-17)12-6-5-11(18)13(19)14(12)20/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyBDIDAXRWBQBFMI-UHFFFAOYSA-N
XLogP2.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.31
LogP ≤ 52.89
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]methylidene]propanedioate (CID 19926855) is diethyl 2-[[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]methylidene]propanedioate is CCOC(=O)C(=CN(CCF)c1ccc(F)c(F)c1F)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]methylidene]propanedioate?
The InChIKey is BDIDAXRWBQBFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4NO4/c1-3-24-15(22)10(16(23)25-4-2)9-21(8-7-17)12-6-5-11(18)13(19)14(12)20/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of diethyl 2-[[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]methylidene]propanedioate?
diethyl 2-[[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]methylidene]propanedioate has a molecular weight of 363.31 g/mol, XLogP of 2.89, 8 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-(2-fluoroethyl)anilino]methylidene]propanedioate is sourced from PubChem (CID 19926855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).