diethyl (E)-2-[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]but-2-enedioate

C16H17F4NO4 — CID 19926861

IUPACdiethyl (E)-2-[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)/N(CCF)C1=C(C(=C(C=C1)F)F)F
InChIInChI=1S/C16H17F4NO4/c1-3-24-13(22)9-12(16(23)25-4-2)21(8-7-17)11-6-5-10(18)14(19)15(11)20/h5-6,9H,3-4,7-8H2,1-2H3/b12-9+
InChIKeyYCIZHZQCOISKHO-FMIVXFBMSA-N
MW363.30 g/mol
LogP3.50
Rot. Bonds10

About diethyl (E)-2-[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]but-2-enedioate

diethyl (E)-2-[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]but-2-enedioate (PubChem CID 19926861) has the molecular formula C16H17F4NO4 and a molecular weight of 363.30 g/mol. Its IUPAC name is diethyl (E)-2-[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]but-2-enedioate
PubChem CID19926861
Molecular FormulaC16H17F4NO4
Molecular Weight363.30 g/mol
Exact Mass363.11
IUPAC Namediethyl (E)-2-[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)/N(CCF)C1=C(C(=C(C=C1)F)F)F
InChIInChI=1S/C16H17F4NO4/c1-3-24-13(22)9-12(16(23)25-4-2)21(8-7-17)11-6-5-10(18)14(19)15(11)20/h5-6,9H,3-4,7-8H2,1-2H3/b12-9+
InChIKeyYCIZHZQCOISKHO-FMIVXFBMSA-N
XLogP3.50
TPSA55.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity489

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]but-2-enedioate?
The IUPAC name of diethyl (E)-2-[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]but-2-enedioate (CID 19926861) is diethyl (E)-2-[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]but-2-enedioate?
The canonical SMILES for diethyl (E)-2-[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]but-2-enedioate is CCOC(=O)/C=C(\C(=O)OCC)/N(CCF)C1=C(C(=C(C=C1)F)F)F.
What is the InChIKey of diethyl (E)-2-[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]but-2-enedioate?
The InChIKey is YCIZHZQCOISKHO-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H17F4NO4/c1-3-24-13(22)9-12(16(23)25-4-2)21(8-7-17)11-6-5-10(18)14(19)15(11)20/h5-6,9H,3-4,7-8H2,1-2H3/b12-9+.
What are the key properties of diethyl (E)-2-[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]but-2-enedioate?
diethyl (E)-2-[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]but-2-enedioate has a molecular weight of 363.30 g/mol, XLogP of 3.50, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]but-2-enedioate is sourced from PubChem (CID 19926861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).