bis(4,4,4-trifluorobut-2-enyl) oxalate

C10H8F6O4 — CID 142588406

IUPACbis(4,4,4-trifluorobut-2-enyl) oxalate
SMILESO=C(OCC=CC(F)(F)F)C(=O)OCC=CC(F)(F)F
InChIInChI=1S/C10H8F6O4/c11-9(12,13)3-1-5-19-7(17)8(18)20-6-2-4-10(14,15)16/h1-4H,5-6H2
InChIKeyXVLWKSFQKYDXFI-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.31
Rot. Bonds4

About bis(4,4,4-trifluorobut-2-enyl) oxalate

bis(4,4,4-trifluorobut-2-enyl) oxalate (PubChem CID 142588406) has the molecular formula C10H8F6O4 and a molecular weight of 306.16 g/mol. Its IUPAC name is bis(4,4,4-trifluorobut-2-enyl) oxalate.

Molecular Properties

Compound Namebis(4,4,4-trifluorobut-2-enyl) oxalate
PubChem CID142588406
Molecular FormulaC10H8F6O4
Molecular Weight306.16 g/mol
Exact Mass306.03
IUPAC Namebis(4,4,4-trifluorobut-2-enyl) oxalate
SMILESO=C(OCC=CC(F)(F)F)C(=O)OCC=CC(F)(F)F
InChIInChI=1S/C10H8F6O4/c11-9(12,13)3-1-5-19-7(17)8(18)20-6-2-4-10(14,15)16/h1-4H,5-6H2
InChIKeyXVLWKSFQKYDXFI-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.31
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-trifluorobut-2-enyl) oxalate?
The IUPAC name of bis(4,4,4-trifluorobut-2-enyl) oxalate (CID 142588406) is bis(4,4,4-trifluorobut-2-enyl) oxalate.
What is the SMILES notation for bis(4,4,4-trifluorobut-2-enyl) oxalate?
The canonical SMILES for bis(4,4,4-trifluorobut-2-enyl) oxalate is O=C(OCC=CC(F)(F)F)C(=O)OCC=CC(F)(F)F.
What is the InChIKey of bis(4,4,4-trifluorobut-2-enyl) oxalate?
The InChIKey is XVLWKSFQKYDXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6O4/c11-9(12,13)3-1-5-19-7(17)8(18)20-6-2-4-10(14,15)16/h1-4H,5-6H2.
What are the key properties of bis(4,4,4-trifluorobut-2-enyl) oxalate?
bis(4,4,4-trifluorobut-2-enyl) oxalate has a molecular weight of 306.16 g/mol, XLogP of 2.31, 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-trifluorobut-2-enyl) oxalate is sourced from PubChem (CID 142588406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).