(Z)-4-ethoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one

C6H6F3IO2 — CID 11380829

IUPAC(Z)-4-ethoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one
SMILESCCO/C=C(\I)C(=O)C(F)(F)F
InChIInChI=1S/C6H6F3IO2/c1-2-12-3-4(10)5(11)6(7,8)9/h3H,2H2,1H3/b4-3-
InChIKeyUZIXSLYHVYIKMU-ARJAWSKDSA-N
MW294.01 g/mol
LogP2.43
Rot. Bonds3

About (Z)-4-ethoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one

(Z)-4-ethoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one (PubChem CID 11380829) has the molecular formula C6H6F3IO2 and a molecular weight of 294.01 g/mol. Its IUPAC name is (Z)-4-ethoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-ethoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one
PubChem CID11380829
Molecular FormulaC6H6F3IO2
Molecular Weight294.01 g/mol
Exact Mass293.94
IUPAC Name(Z)-4-ethoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one
SMILESCCO/C=C(\I)C(=O)C(F)(F)F
InChIInChI=1S/C6H6F3IO2/c1-2-12-3-4(10)5(11)6(7,8)9/h3H,2H2,1H3/b4-3-
InChIKeyUZIXSLYHVYIKMU-ARJAWSKDSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.01
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-ethoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one?
The IUPAC name of (Z)-4-ethoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one (CID 11380829) is (Z)-4-ethoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one.
What is the SMILES notation for (Z)-4-ethoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one?
The canonical SMILES for (Z)-4-ethoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one is CCO/C=C(\I)C(=O)C(F)(F)F.
What is the InChIKey of (Z)-4-ethoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one?
The InChIKey is UZIXSLYHVYIKMU-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H6F3IO2/c1-2-12-3-4(10)5(11)6(7,8)9/h3H,2H2,1H3/b4-3-.
What are the key properties of (Z)-4-ethoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one?
(Z)-4-ethoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one has a molecular weight of 294.01 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-ethoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one is sourced from PubChem (CID 11380829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).