1-O-methyl 2-O-(4,4,4-trifluorobut-2-enyl) oxalate

C7H7F3O4 — CID 152650116

IUPAC1-O-methyl 2-O-(4,4,4-trifluorobut-2-enyl) oxalate
SMILESCOC(=O)C(=O)OCC=CC(F)(F)F
InChIInChI=1S/C7H7F3O4/c1-13-5(11)6(12)14-4-2-3-7(8,9)10/h2-3H,4H2,1H3
InChIKeyZHJOBMOUYYNLKG-UHFFFAOYSA-N
MW212.12 g/mol
LogP0.82
Rot. Bonds2

About 1-O-methyl 2-O-(4,4,4-trifluorobut-2-enyl) oxalate

1-O-methyl 2-O-(4,4,4-trifluorobut-2-enyl) oxalate (PubChem CID 152650116) has the molecular formula C7H7F3O4 and a molecular weight of 212.12 g/mol. Its IUPAC name is 1-O-methyl 2-O-(4,4,4-trifluorobut-2-enyl) oxalate.

Molecular Properties

Compound Name1-O-methyl 2-O-(4,4,4-trifluorobut-2-enyl) oxalate
PubChem CID152650116
Molecular FormulaC7H7F3O4
Molecular Weight212.12 g/mol
Exact Mass212.03
IUPAC Name1-O-methyl 2-O-(4,4,4-trifluorobut-2-enyl) oxalate
SMILESCOC(=O)C(=O)OCC=CC(F)(F)F
InChIInChI=1S/C7H7F3O4/c1-13-5(11)6(12)14-4-2-3-7(8,9)10/h2-3H,4H2,1H3
InChIKeyZHJOBMOUYYNLKG-UHFFFAOYSA-N
XLogP0.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.12
LogP ≤ 50.82
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 1-O-methyl 2-O-(4,4,4-trifluorobut-2-enyl) oxalate?
The IUPAC name of 1-O-methyl 2-O-(4,4,4-trifluorobut-2-enyl) oxalate (CID 152650116) is 1-O-methyl 2-O-(4,4,4-trifluorobut-2-enyl) oxalate.
What is the SMILES notation for 1-O-methyl 2-O-(4,4,4-trifluorobut-2-enyl) oxalate?
The canonical SMILES for 1-O-methyl 2-O-(4,4,4-trifluorobut-2-enyl) oxalate is COC(=O)C(=O)OCC=CC(F)(F)F.
What is the InChIKey of 1-O-methyl 2-O-(4,4,4-trifluorobut-2-enyl) oxalate?
The InChIKey is ZHJOBMOUYYNLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O4/c1-13-5(11)6(12)14-4-2-3-7(8,9)10/h2-3H,4H2,1H3.
What are the key properties of 1-O-methyl 2-O-(4,4,4-trifluorobut-2-enyl) oxalate?
1-O-methyl 2-O-(4,4,4-trifluorobut-2-enyl) oxalate has a molecular weight of 212.12 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-(4,4,4-trifluorobut-2-enyl) oxalate is sourced from PubChem (CID 152650116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).