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

C6H6F3O2+ — CID 169032442

IUPAC(E)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
SMILES[CH2+]CO/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C6H6F3O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,1-2H2/q+1/b4-3+
InChIKeyANGYIXWSYXWGFX-ONEGZZNKSA-N
MW167.11 g/mol
LogP1.48
Rot. Bonds3

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

(E)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one (PubChem CID 169032442) has the molecular formula C6H6F3O2+ and a molecular weight of 167.11 g/mol. Its IUPAC name is (E)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
PubChem CID169032442
Molecular FormulaC6H6F3O2+
Molecular Weight167.11 g/mol
Exact Mass167.03
IUPAC Name(E)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
SMILES[CH2+]CO/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C6H6F3O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,1-2H2/q+1/b4-3+
InChIKeyANGYIXWSYXWGFX-ONEGZZNKSA-N
XLogP1.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.11
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (E)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one (CID 169032442) is (E)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (E)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (E)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one is [CH2+]CO/C=C/C(=O)C(F)(F)F.
What is the InChIKey of (E)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is ANGYIXWSYXWGFX-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H6F3O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,1-2H2/q+1/b4-3+.
What are the key properties of (E)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
(E)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 167.11 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 169032442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).