3-(2,2,2-trifluoroacetyl)oxybutanoic acid

C6H7F3O4 — CID 91694718

IUPAC3-(2,2,2-trifluoroacetyl)oxybutanoic acid
SMILESCC(CC(=O)O)OC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O4/c1-3(2-4(10)11)13-5(12)6(7,8)9/h3H,2H2,1H3,(H,10,11)
InChIKeyVOYYDTLQLYVTGM-UHFFFAOYSA-N
MW200.11 g/mol
LogP0.96
Rot. Bonds3

About 3-(2,2,2-trifluoroacetyl)oxybutanoic acid

3-(2,2,2-trifluoroacetyl)oxybutanoic acid (PubChem CID 91694718) has the molecular formula C6H7F3O4 and a molecular weight of 200.11 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroacetyl)oxybutanoic acid.

Molecular Properties

Compound Name3-(2,2,2-trifluoroacetyl)oxybutanoic acid
PubChem CID91694718
Molecular FormulaC6H7F3O4
Molecular Weight200.11 g/mol
Exact Mass200.03
IUPAC Name3-(2,2,2-trifluoroacetyl)oxybutanoic acid
SMILESCC(CC(=O)O)OC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O4/c1-3(2-4(10)11)13-5(12)6(7,8)9/h3H,2H2,1H3,(H,10,11)
InChIKeyVOYYDTLQLYVTGM-UHFFFAOYSA-N
XLogP0.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.11
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2,2,2-trifluoroacetyl)oxybutanoic 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-(2,2,2-trifluoroacetyl)oxybutanoic acid?
The IUPAC name of 3-(2,2,2-trifluoroacetyl)oxybutanoic acid (CID 91694718) is 3-(2,2,2-trifluoroacetyl)oxybutanoic acid.
What is the SMILES notation for 3-(2,2,2-trifluoroacetyl)oxybutanoic acid?
The canonical SMILES for 3-(2,2,2-trifluoroacetyl)oxybutanoic acid is CC(CC(=O)O)OC(=O)C(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroacetyl)oxybutanoic acid?
The InChIKey is VOYYDTLQLYVTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O4/c1-3(2-4(10)11)13-5(12)6(7,8)9/h3H,2H2,1H3,(H,10,11).
What are the key properties of 3-(2,2,2-trifluoroacetyl)oxybutanoic acid?
3-(2,2,2-trifluoroacetyl)oxybutanoic acid has a molecular weight of 200.11 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroacetyl)oxybutanoic acid is sourced from PubChem (CID 91694718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).