2-(2,2,2-trifluoroacetyl)oxybut-2-enoic acid

C6H5F3O4 — CID 57151084

IUPAC2-(2,2,2-trifluoroacetyl)oxybut-2-enoic acid
SMILESCC=C(OC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H5F3O4/c1-2-3(4(10)11)13-5(12)6(7,8)9/h2H,1H3,(H,10,11)
InChIKeyKWSFLVCFRVRXSV-UHFFFAOYSA-N
MW198.10 g/mol
LogP1.08
Rot. Bonds2

About 2-(2,2,2-trifluoroacetyl)oxybut-2-enoic acid

2-(2,2,2-trifluoroacetyl)oxybut-2-enoic acid (PubChem CID 57151084) has the molecular formula C6H5F3O4 and a molecular weight of 198.10 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroacetyl)oxybut-2-enoic acid.

Molecular Properties

Compound Name2-(2,2,2-trifluoroacetyl)oxybut-2-enoic acid
PubChem CID57151084
Molecular FormulaC6H5F3O4
Molecular Weight198.10 g/mol
Exact Mass198.01
IUPAC Name2-(2,2,2-trifluoroacetyl)oxybut-2-enoic acid
SMILESCC=C(OC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H5F3O4/c1-2-3(4(10)11)13-5(12)6(7,8)9/h2H,1H3,(H,10,11)
InChIKeyKWSFLVCFRVRXSV-UHFFFAOYSA-N
XLogP1.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.10
LogP ≤ 51.08
H-Bond Donors ≤ 51
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 2-(2,2,2-trifluoroacetyl)oxybut-2-enoic acid?
The IUPAC name of 2-(2,2,2-trifluoroacetyl)oxybut-2-enoic acid (CID 57151084) is 2-(2,2,2-trifluoroacetyl)oxybut-2-enoic acid.
What is the SMILES notation for 2-(2,2,2-trifluoroacetyl)oxybut-2-enoic acid?
The canonical SMILES for 2-(2,2,2-trifluoroacetyl)oxybut-2-enoic acid is CC=C(OC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-(2,2,2-trifluoroacetyl)oxybut-2-enoic acid?
The InChIKey is KWSFLVCFRVRXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3O4/c1-2-3(4(10)11)13-5(12)6(7,8)9/h2H,1H3,(H,10,11).
What are the key properties of 2-(2,2,2-trifluoroacetyl)oxybut-2-enoic acid?
2-(2,2,2-trifluoroacetyl)oxybut-2-enoic acid has a molecular weight of 198.10 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroacetyl)oxybut-2-enoic acid is sourced from PubChem (CID 57151084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).