ethyl (Z)-3-ethoxy-4,4,4-trifluorobut-2-enoate

C8H11F3O3 — CID 10822404

IUPACethyl (Z)-3-ethoxy-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(\OCC)C(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-3-13-6(8(9,10)11)5-7(12)14-4-2/h5H,3-4H2,1-2H3/b6-5-
InChIKeyRIZVJPDJHKBJHO-WAYWQWQTSA-N
MW212.17 g/mol
LogP2.03
Rot. Bonds4

About ethyl (Z)-3-ethoxy-4,4,4-trifluorobut-2-enoate

ethyl (Z)-3-ethoxy-4,4,4-trifluorobut-2-enoate (PubChem CID 10822404) has the molecular formula C8H11F3O3 and a molecular weight of 212.17 g/mol. Its IUPAC name is ethyl (Z)-3-ethoxy-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-ethoxy-4,4,4-trifluorobut-2-enoate
PubChem CID10822404
Molecular FormulaC8H11F3O3
Molecular Weight212.17 g/mol
Exact Mass212.07
IUPAC Nameethyl (Z)-3-ethoxy-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(\OCC)C(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-3-13-6(8(9,10)11)5-7(12)14-4-2/h5H,3-4H2,1-2H3/b6-5-
InChIKeyRIZVJPDJHKBJHO-WAYWQWQTSA-N
XLogP2.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 52.03
H-Bond Donors ≤ 50
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 ethyl (Z)-3-ethoxy-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (Z)-3-ethoxy-4,4,4-trifluorobut-2-enoate (CID 10822404) is ethyl (Z)-3-ethoxy-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-ethoxy-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (Z)-3-ethoxy-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C=C(\OCC)C(F)(F)F.
What is the InChIKey of ethyl (Z)-3-ethoxy-4,4,4-trifluorobut-2-enoate?
The InChIKey is RIZVJPDJHKBJHO-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H11F3O3/c1-3-13-6(8(9,10)11)5-7(12)14-4-2/h5H,3-4H2,1-2H3/b6-5-.
What are the key properties of ethyl (Z)-3-ethoxy-4,4,4-trifluorobut-2-enoate?
ethyl (Z)-3-ethoxy-4,4,4-trifluorobut-2-enoate has a molecular weight of 212.17 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-ethoxy-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 10822404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).