3-but-2-enoxy-4,4,4-trifluorobutanoic acid

C8H11F3O3 — CID 76983546

IUPAC3-but-2-enoxy-4,4,4-trifluorobutanoic acid
SMILESCC=CCOC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-2-3-4-14-6(5-7(12)13)8(9,10)11/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyZIRJVIUMFZFLAK-UHFFFAOYSA-N
MW212.17 g/mol
LogP1.98
Rot. Bonds5

About 3-but-2-enoxy-4,4,4-trifluorobutanoic acid

3-but-2-enoxy-4,4,4-trifluorobutanoic acid (PubChem CID 76983546) has the molecular formula C8H11F3O3 and a molecular weight of 212.17 g/mol. Its IUPAC name is 3-but-2-enoxy-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-but-2-enoxy-4,4,4-trifluorobutanoic acid
PubChem CID76983546
Molecular FormulaC8H11F3O3
Molecular Weight212.17 g/mol
Exact Mass212.07
IUPAC Name3-but-2-enoxy-4,4,4-trifluorobutanoic acid
SMILESCC=CCOC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-2-3-4-14-6(5-7(12)13)8(9,10)11/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyZIRJVIUMFZFLAK-UHFFFAOYSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-but-2-enoxy-4,4,4-trifluorobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-but-2-enoxy-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-but-2-enoxy-4,4,4-trifluorobutanoic acid (CID 76983546) is 3-but-2-enoxy-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-but-2-enoxy-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-but-2-enoxy-4,4,4-trifluorobutanoic acid is CC=CCOC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-but-2-enoxy-4,4,4-trifluorobutanoic acid?
The InChIKey is ZIRJVIUMFZFLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3/c1-2-3-4-14-6(5-7(12)13)8(9,10)11/h2-3,6H,4-5H2,1H3,(H,12,13).
What are the key properties of 3-but-2-enoxy-4,4,4-trifluorobutanoic acid?
3-but-2-enoxy-4,4,4-trifluorobutanoic acid has a molecular weight of 212.17 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enoxy-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 76983546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).