bis(2,2,2-trifluoroethyl) propanedioate

C7H6F6O4 — CID 11459852

IUPACbis(2,2,2-trifluoroethyl) propanedioate
SMILESO=C(CC(=O)OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C7H6F6O4/c8-6(9,10)2-16-4(14)1-5(15)17-3-7(11,12)13/h1-3H2
InChIKeyFAEXOIVXKLIMOS-UHFFFAOYSA-N
MW268.11 g/mol
LogP1.59
Rot. Bonds4

About bis(2,2,2-trifluoroethyl) propanedioate

bis(2,2,2-trifluoroethyl) propanedioate (PubChem CID 11459852) has the molecular formula C7H6F6O4 and a molecular weight of 268.11 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) propanedioate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) propanedioate
PubChem CID11459852
Molecular FormulaC7H6F6O4
Molecular Weight268.11 g/mol
Exact Mass268.02
IUPAC Namebis(2,2,2-trifluoroethyl) propanedioate
SMILESO=C(CC(=O)OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C7H6F6O4/c8-6(9,10)2-16-4(14)1-5(15)17-3-7(11,12)13/h1-3H2
InChIKeyFAEXOIVXKLIMOS-UHFFFAOYSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(2,2,2-trifluoroethyl) propanedioate 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 bis(2,2,2-trifluoroethyl) propanedioate?
The IUPAC name of bis(2,2,2-trifluoroethyl) propanedioate (CID 11459852) is bis(2,2,2-trifluoroethyl) propanedioate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) propanedioate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) propanedioate is O=C(CC(=O)OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethyl) propanedioate?
The InChIKey is FAEXOIVXKLIMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F6O4/c8-6(9,10)2-16-4(14)1-5(15)17-3-7(11,12)13/h1-3H2.
What are the key properties of bis(2,2,2-trifluoroethyl) propanedioate?
bis(2,2,2-trifluoroethyl) propanedioate has a molecular weight of 268.11 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) propanedioate is sourced from PubChem (CID 11459852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).