bis[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate

C12H6F12O4 — CID 155053260

IUPACbis[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate
SMILESO=C(OCC=C(C(F)(F)F)C(F)(F)F)C(=O)OCC=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H6F12O4/c13-9(14,15)5(10(16,17)18)1-3-27-7(25)8(26)28-4-2-6(11(19,20)21)12(22,23)24/h1-2H,3-4H2
InChIKeyZYJVHSJHDOUHLR-UHFFFAOYSA-N
MW442.15 g/mol
LogP4.17
Rot. Bonds4

About bis[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate

bis[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate (PubChem CID 155053260) has the molecular formula C12H6F12O4 and a molecular weight of 442.15 g/mol. Its IUPAC name is bis[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate.

Molecular Properties

Compound Namebis[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate
PubChem CID155053260
Molecular FormulaC12H6F12O4
Molecular Weight442.15 g/mol
Exact Mass442.01
IUPAC Namebis[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate
SMILESO=C(OCC=C(C(F)(F)F)C(F)(F)F)C(=O)OCC=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H6F12O4/c13-9(14,15)5(10(16,17)18)1-3-27-7(25)8(26)28-4-2-6(11(19,20)21)12(22,23)24/h1-2H,3-4H2
InChIKeyZYJVHSJHDOUHLR-UHFFFAOYSA-N
XLogP4.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.15
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate?
The IUPAC name of bis[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate (CID 155053260) is bis[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate.
What is the SMILES notation for bis[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate?
The canonical SMILES for bis[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate is O=C(OCC=C(C(F)(F)F)C(F)(F)F)C(=O)OCC=C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate?
The InChIKey is ZYJVHSJHDOUHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F12O4/c13-9(14,15)5(10(16,17)18)1-3-27-7(25)8(26)28-4-2-6(11(19,20)21)12(22,23)24/h1-2H,3-4H2.
What are the key properties of bis[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate?
bis[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate has a molecular weight of 442.15 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate is sourced from PubChem (CID 155053260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).