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

C12H11F3O2 — CID 10857706

IUPAC(Z)-4-ethoxy-1,1,1-trifluoro-4-phenylbut-3-en-2-one
SMILESCCO/C(=C\C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H11F3O2/c1-2-17-10(8-11(16)12(13,14)15)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-
InChIKeyYAPXVYOTRJEEJF-NTMALXAHSA-N
MW244.21 g/mol
LogP3.20
Rot. Bonds4

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

(Z)-4-ethoxy-1,1,1-trifluoro-4-phenylbut-3-en-2-one (PubChem CID 10857706) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is (Z)-4-ethoxy-1,1,1-trifluoro-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-ethoxy-1,1,1-trifluoro-4-phenylbut-3-en-2-one
PubChem CID10857706
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name(Z)-4-ethoxy-1,1,1-trifluoro-4-phenylbut-3-en-2-one
SMILESCCO/C(=C\C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H11F3O2/c1-2-17-10(8-11(16)12(13,14)15)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-
InChIKeyYAPXVYOTRJEEJF-NTMALXAHSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (Z)-4-ethoxy-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
The IUPAC name of (Z)-4-ethoxy-1,1,1-trifluoro-4-phenylbut-3-en-2-one (CID 10857706) is (Z)-4-ethoxy-1,1,1-trifluoro-4-phenylbut-3-en-2-one.
What is the SMILES notation for (Z)-4-ethoxy-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
The canonical SMILES for (Z)-4-ethoxy-1,1,1-trifluoro-4-phenylbut-3-en-2-one is CCO/C(=C\C(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (Z)-4-ethoxy-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
The InChIKey is YAPXVYOTRJEEJF-NTMALXAHSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-2-17-10(8-11(16)12(13,14)15)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-.
What are the key properties of (Z)-4-ethoxy-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
(Z)-4-ethoxy-1,1,1-trifluoro-4-phenylbut-3-en-2-one has a molecular weight of 244.21 g/mol, XLogP of 3.20, 4 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-4-phenylbut-3-en-2-one is sourced from PubChem (CID 10857706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).