ethyl (E)-3-(2-ethylanilino)-4,4,4-trifluorobut-2-enoate

C14H16F3NO2 — CID 166437006

IUPACethyl (E)-3-(2-ethylanilino)-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(/Nc1ccccc1CC)C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-3-10-7-5-6-8-11(10)18-12(14(15,16)17)9-13(19)20-4-2/h5-9,18H,3-4H2,1-2H3/b12-9+
InChIKeyVKQMCMZWFCEPQY-FMIVXFBMSA-N
MW287.28 g/mol
LogP3.67
Rot. Bonds5

About ethyl (E)-3-(2-ethylanilino)-4,4,4-trifluorobut-2-enoate

ethyl (E)-3-(2-ethylanilino)-4,4,4-trifluorobut-2-enoate (PubChem CID 166437006) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is ethyl (E)-3-(2-ethylanilino)-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-ethylanilino)-4,4,4-trifluorobut-2-enoate
PubChem CID166437006
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Nameethyl (E)-3-(2-ethylanilino)-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(/Nc1ccccc1CC)C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-3-10-7-5-6-8-11(10)18-12(14(15,16)17)9-13(19)20-4-2/h5-9,18H,3-4H2,1-2H3/b12-9+
InChIKeyVKQMCMZWFCEPQY-FMIVXFBMSA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-(2-ethylanilino)-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (E)-3-(2-ethylanilino)-4,4,4-trifluorobut-2-enoate (CID 166437006) is ethyl (E)-3-(2-ethylanilino)-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-ethylanilino)-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-ethylanilino)-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C=C(/Nc1ccccc1CC)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-(2-ethylanilino)-4,4,4-trifluorobut-2-enoate?
The InChIKey is VKQMCMZWFCEPQY-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-3-10-7-5-6-8-11(10)18-12(14(15,16)17)9-13(19)20-4-2/h5-9,18H,3-4H2,1-2H3/b12-9+.
What are the key properties of ethyl (E)-3-(2-ethylanilino)-4,4,4-trifluorobut-2-enoate?
ethyl (E)-3-(2-ethylanilino)-4,4,4-trifluorobut-2-enoate has a molecular weight of 287.28 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-ethylanilino)-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 166437006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).