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

C12H12F3NO2 — CID 15150442

IUPACethyl (E)-3-anilino-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(/Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c1-2-18-11(17)8-10(12(13,14)15)16-9-6-4-3-5-7-9/h3-8,16H,2H2,1H3/b10-8+
InChIKeyWBABTXDYXLMRPM-CSKARUKUSA-N
MW259.23 g/mol
LogP3.11
Rot. Bonds4

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

ethyl (E)-3-anilino-4,4,4-trifluorobut-2-enoate (PubChem CID 15150442) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is ethyl (E)-3-anilino-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-anilino-4,4,4-trifluorobut-2-enoate
PubChem CID15150442
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Nameethyl (E)-3-anilino-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(/Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c1-2-18-11(17)8-10(12(13,14)15)16-9-6-4-3-5-7-9/h3-8,16H,2H2,1H3/b10-8+
InChIKeyWBABTXDYXLMRPM-CSKARUKUSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 53.11
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-anilino-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (E)-3-anilino-4,4,4-trifluorobut-2-enoate (CID 15150442) is ethyl (E)-3-anilino-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-anilino-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-anilino-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C=C(/Nc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-anilino-4,4,4-trifluorobut-2-enoate?
The InChIKey is WBABTXDYXLMRPM-CSKARUKUSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-2-18-11(17)8-10(12(13,14)15)16-9-6-4-3-5-7-9/h3-8,16H,2H2,1H3/b10-8+.
What are the key properties of ethyl (E)-3-anilino-4,4,4-trifluorobut-2-enoate?
ethyl (E)-3-anilino-4,4,4-trifluorobut-2-enoate has a molecular weight of 259.23 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-anilino-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 15150442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).