diethyl (E)-2-(N-ethyl-2,3,4-trifluoroanilino)but-2-enedioate

C16H18F3NO4 — CID 19926865

IUPACdiethyl (E)-2-(N-ethyl-2,3,4-trifluoroanilino)but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)N(CC)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H18F3NO4/c1-4-20(11-8-7-10(17)14(18)15(11)19)12(16(22)24-6-3)9-13(21)23-5-2/h7-9H,4-6H2,1-3H3/b12-9+
InChIKeyIMYBWZUKUJRURJ-FMIVXFBMSA-N
MW345.32 g/mol
LogP2.94
Rot. Bonds7

About diethyl (E)-2-(N-ethyl-2,3,4-trifluoroanilino)but-2-enedioate

diethyl (E)-2-(N-ethyl-2,3,4-trifluoroanilino)but-2-enedioate (PubChem CID 19926865) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is diethyl (E)-2-(N-ethyl-2,3,4-trifluoroanilino)but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-(N-ethyl-2,3,4-trifluoroanilino)but-2-enedioate
PubChem CID19926865
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Namediethyl (E)-2-(N-ethyl-2,3,4-trifluoroanilino)but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)N(CC)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H18F3NO4/c1-4-20(11-8-7-10(17)14(18)15(11)19)12(16(22)24-6-3)9-13(21)23-5-2/h7-9H,4-6H2,1-3H3/b12-9+
InChIKeyIMYBWZUKUJRURJ-FMIVXFBMSA-N
XLogP2.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(N-ethyl-2,3,4-trifluoroanilino)but-2-enedioate?
The IUPAC name of diethyl (E)-2-(N-ethyl-2,3,4-trifluoroanilino)but-2-enedioate (CID 19926865) is diethyl (E)-2-(N-ethyl-2,3,4-trifluoroanilino)but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-(N-ethyl-2,3,4-trifluoroanilino)but-2-enedioate?
The canonical SMILES for diethyl (E)-2-(N-ethyl-2,3,4-trifluoroanilino)but-2-enedioate is CCOC(=O)/C=C(\C(=O)OCC)N(CC)c1ccc(F)c(F)c1F.
What is the InChIKey of diethyl (E)-2-(N-ethyl-2,3,4-trifluoroanilino)but-2-enedioate?
The InChIKey is IMYBWZUKUJRURJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-4-20(11-8-7-10(17)14(18)15(11)19)12(16(22)24-6-3)9-13(21)23-5-2/h7-9H,4-6H2,1-3H3/b12-9+.
What are the key properties of diethyl (E)-2-(N-ethyl-2,3,4-trifluoroanilino)but-2-enedioate?
diethyl (E)-2-(N-ethyl-2,3,4-trifluoroanilino)but-2-enedioate has a molecular weight of 345.32 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-(N-ethyl-2,3,4-trifluoroanilino)but-2-enedioate is sourced from PubChem (CID 19926865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).