(E)-4-anilino-4-ethoxy-1,1,1-trifluorobut-3-en-2-one

C12H12F3NO2 — CID 134921259

IUPAC(E)-4-anilino-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
SMILESCCO/C(=C/C(=O)C(F)(F)F)Nc1ccccc1
InChIInChI=1S/C12H12F3NO2/c1-2-18-11(8-10(17)12(13,14)15)16-9-6-4-3-5-7-9/h3-8,16H,2H2,1H3/b11-8+
InChIKeyNUOHLKGHHOPAQS-DHZHZOJOSA-N
MW259.23 g/mol
LogP3.11
Rot. Bonds5

About (E)-4-anilino-4-ethoxy-1,1,1-trifluorobut-3-en-2-one

(E)-4-anilino-4-ethoxy-1,1,1-trifluorobut-3-en-2-one (PubChem CID 134921259) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is (E)-4-anilino-4-ethoxy-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-anilino-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
PubChem CID134921259
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name(E)-4-anilino-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
SMILESCCO/C(=C/C(=O)C(F)(F)F)Nc1ccccc1
InChIInChI=1S/C12H12F3NO2/c1-2-18-11(8-10(17)12(13,14)15)16-9-6-4-3-5-7-9/h3-8,16H,2H2,1H3/b11-8+
InChIKeyNUOHLKGHHOPAQS-DHZHZOJOSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-anilino-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (E)-4-anilino-4-ethoxy-1,1,1-trifluorobut-3-en-2-one (CID 134921259) is (E)-4-anilino-4-ethoxy-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (E)-4-anilino-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (E)-4-anilino-4-ethoxy-1,1,1-trifluorobut-3-en-2-one is CCO/C(=C/C(=O)C(F)(F)F)Nc1ccccc1.
What is the InChIKey of (E)-4-anilino-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is NUOHLKGHHOPAQS-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-2-18-11(8-10(17)12(13,14)15)16-9-6-4-3-5-7-9/h3-8,16H,2H2,1H3/b11-8+.
What are the key properties of (E)-4-anilino-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
(E)-4-anilino-4-ethoxy-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 259.23 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-anilino-4-ethoxy-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 134921259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).