(2,2,2-trifluoroacetyl) 3,3,3-trifluoropropanoate

C5H2F6O3 — CID 91252797

IUPAC(2,2,2-trifluoroacetyl) 3,3,3-trifluoropropanoate
SMILESO=C(CC(F)(F)F)OC(=O)C(F)(F)F
InChIInChI=1S/C5H2F6O3/c6-4(7,8)1-2(12)14-3(13)5(9,10)11/h1H2
InChIKeyJVPWHNMMRLSLMO-UHFFFAOYSA-N
MW224.06 g/mol
LogP1.57
Rot. Bonds1

About (2,2,2-trifluoroacetyl) 3,3,3-trifluoropropanoate

(2,2,2-trifluoroacetyl) 3,3,3-trifluoropropanoate (PubChem CID 91252797) has the molecular formula C5H2F6O3 and a molecular weight of 224.06 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3,3,3-trifluoropropanoate
PubChem CID91252797
Molecular FormulaC5H2F6O3
Molecular Weight224.06 g/mol
Exact Mass223.99
IUPAC Name(2,2,2-trifluoroacetyl) 3,3,3-trifluoropropanoate
SMILESO=C(CC(F)(F)F)OC(=O)C(F)(F)F
InChIInChI=1S/C5H2F6O3/c6-4(7,8)1-2(12)14-3(13)5(9,10)11/h1H2
InChIKeyJVPWHNMMRLSLMO-UHFFFAOYSA-N
XLogP1.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.06
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) 3,3,3-trifluoropropanoate 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 (2,2,2-trifluoroacetyl) 3,3,3-trifluoropropanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3,3,3-trifluoropropanoate (CID 91252797) is (2,2,2-trifluoroacetyl) 3,3,3-trifluoropropanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3,3,3-trifluoropropanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3,3,3-trifluoropropanoate is O=C(CC(F)(F)F)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3,3,3-trifluoropropanoate?
The InChIKey is JVPWHNMMRLSLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F6O3/c6-4(7,8)1-2(12)14-3(13)5(9,10)11/h1H2.
What are the key properties of (2,2,2-trifluoroacetyl) 3,3,3-trifluoropropanoate?
(2,2,2-trifluoroacetyl) 3,3,3-trifluoropropanoate has a molecular weight of 224.06 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3,3,3-trifluoropropanoate is sourced from PubChem (CID 91252797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).