ethyl (E)-4,4,4-trifluoro-3-(2-methoxyanilino)but-2-enoate

C13H14F3NO3 — CID 166437181

IUPACethyl (E)-4,4,4-trifluoro-3-(2-methoxyanilino)but-2-enoate
SMILESCCOC(=O)/C=C(/Nc1ccccc1OC)C(F)(F)F
InChIInChI=1S/C13H14F3NO3/c1-3-20-12(18)8-11(13(14,15)16)17-9-6-4-5-7-10(9)19-2/h4-8,17H,3H2,1-2H3/b11-8+
InChIKeyDPLLNEZUUPASBJ-DHZHZOJOSA-N
MW289.25 g/mol
LogP3.12
Rot. Bonds5

About ethyl (E)-4,4,4-trifluoro-3-(2-methoxyanilino)but-2-enoate

ethyl (E)-4,4,4-trifluoro-3-(2-methoxyanilino)but-2-enoate (PubChem CID 166437181) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is ethyl (E)-4,4,4-trifluoro-3-(2-methoxyanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4,4-trifluoro-3-(2-methoxyanilino)but-2-enoate
PubChem CID166437181
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Nameethyl (E)-4,4,4-trifluoro-3-(2-methoxyanilino)but-2-enoate
SMILESCCOC(=O)/C=C(/Nc1ccccc1OC)C(F)(F)F
InChIInChI=1S/C13H14F3NO3/c1-3-20-12(18)8-11(13(14,15)16)17-9-6-4-5-7-10(9)19-2/h4-8,17H,3H2,1-2H3/b11-8+
InChIKeyDPLLNEZUUPASBJ-DHZHZOJOSA-N
XLogP3.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4,4,4-trifluoro-3-(2-methoxyanilino)but-2-enoate?
The IUPAC name of ethyl (E)-4,4,4-trifluoro-3-(2-methoxyanilino)but-2-enoate (CID 166437181) is ethyl (E)-4,4,4-trifluoro-3-(2-methoxyanilino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4,4,4-trifluoro-3-(2-methoxyanilino)but-2-enoate?
The canonical SMILES for ethyl (E)-4,4,4-trifluoro-3-(2-methoxyanilino)but-2-enoate is CCOC(=O)/C=C(/Nc1ccccc1OC)C(F)(F)F.
What is the InChIKey of ethyl (E)-4,4,4-trifluoro-3-(2-methoxyanilino)but-2-enoate?
The InChIKey is DPLLNEZUUPASBJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-3-20-12(18)8-11(13(14,15)16)17-9-6-4-5-7-10(9)19-2/h4-8,17H,3H2,1-2H3/b11-8+.
What are the key properties of ethyl (E)-4,4,4-trifluoro-3-(2-methoxyanilino)but-2-enoate?
ethyl (E)-4,4,4-trifluoro-3-(2-methoxyanilino)but-2-enoate has a molecular weight of 289.25 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4,4-trifluoro-3-(2-methoxyanilino)but-2-enoate is sourced from PubChem (CID 166437181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).