ethyl (Z)-2-(2,2,2-trifluoro-1-hydroxyethyl)but-2-enoate

C8H11F3O3 — CID 100941676

IUPACethyl (Z)-2-(2,2,2-trifluoro-1-hydroxyethyl)but-2-enoate
SMILESC/C=C(\C(=O)OCC)C(O)C(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-3-5(7(13)14-4-2)6(12)8(9,10)11/h3,6,12H,4H2,1-2H3/b5-3-
InChIKeyYBAVQEDKMGFHOS-HYXAFXHYSA-N
MW212.17 g/mol
LogP1.42
Rot. Bonds3

About ethyl (Z)-2-(2,2,2-trifluoro-1-hydroxyethyl)but-2-enoate

ethyl (Z)-2-(2,2,2-trifluoro-1-hydroxyethyl)but-2-enoate (PubChem CID 100941676) has the molecular formula C8H11F3O3 and a molecular weight of 212.17 g/mol. Its IUPAC name is ethyl (Z)-2-(2,2,2-trifluoro-1-hydroxyethyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(2,2,2-trifluoro-1-hydroxyethyl)but-2-enoate
PubChem CID100941676
Molecular FormulaC8H11F3O3
Molecular Weight212.17 g/mol
Exact Mass212.07
IUPAC Nameethyl (Z)-2-(2,2,2-trifluoro-1-hydroxyethyl)but-2-enoate
SMILESC/C=C(\C(=O)OCC)C(O)C(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-3-5(7(13)14-4-2)6(12)8(9,10)11/h3,6,12H,4H2,1-2H3/b5-3-
InChIKeyYBAVQEDKMGFHOS-HYXAFXHYSA-N
XLogP1.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(2,2,2-trifluoro-1-hydroxyethyl)but-2-enoate?
The IUPAC name of ethyl (Z)-2-(2,2,2-trifluoro-1-hydroxyethyl)but-2-enoate (CID 100941676) is ethyl (Z)-2-(2,2,2-trifluoro-1-hydroxyethyl)but-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(2,2,2-trifluoro-1-hydroxyethyl)but-2-enoate?
The canonical SMILES for ethyl (Z)-2-(2,2,2-trifluoro-1-hydroxyethyl)but-2-enoate is C/C=C(\C(=O)OCC)C(O)C(F)(F)F.
What is the InChIKey of ethyl (Z)-2-(2,2,2-trifluoro-1-hydroxyethyl)but-2-enoate?
The InChIKey is YBAVQEDKMGFHOS-HYXAFXHYSA-N. The full InChI is InChI=1S/C8H11F3O3/c1-3-5(7(13)14-4-2)6(12)8(9,10)11/h3,6,12H,4H2,1-2H3/b5-3-.
What are the key properties of ethyl (Z)-2-(2,2,2-trifluoro-1-hydroxyethyl)but-2-enoate?
ethyl (Z)-2-(2,2,2-trifluoro-1-hydroxyethyl)but-2-enoate has a molecular weight of 212.17 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(2,2,2-trifluoro-1-hydroxyethyl)but-2-enoate is sourced from PubChem (CID 100941676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).