[2-(2-ethyl-1,3,2-dioxaborolan-4-yl)-5-oxo-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate

C12H11BF6O8 — CID 567290

IUPAC[2-(2-ethyl-1,3,2-dioxaborolan-4-yl)-5-oxo-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate
SMILESCCB1OCC(C2OC(=O)C(OC(=O)C(F)(F)F)C2OC(=O)C(F)(F)F)O1
InChIInChI=1S/C12H11BF6O8/c1-2-13-23-3-4(27-13)5-6(25-9(21)11(14,15)16)7(8(20)24-5)26-10(22)12(17,18)19/h4-7H,2-3H2,1H3
InChIKeyRPFJESKZVGMXPF-UHFFFAOYSA-N
MW408.01 g/mol
LogP0.78
Rot. Bonds4

About [2-(2-ethyl-1,3,2-dioxaborolan-4-yl)-5-oxo-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate

[2-(2-ethyl-1,3,2-dioxaborolan-4-yl)-5-oxo-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 567290) has the molecular formula C12H11BF6O8 and a molecular weight of 408.01 g/mol. Its IUPAC name is [2-(2-ethyl-1,3,2-dioxaborolan-4-yl)-5-oxo-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(2-ethyl-1,3,2-dioxaborolan-4-yl)-5-oxo-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate
PubChem CID567290
Molecular FormulaC12H11BF6O8
Molecular Weight408.01 g/mol
Exact Mass408.05
IUPAC Name[2-(2-ethyl-1,3,2-dioxaborolan-4-yl)-5-oxo-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate
SMILESCCB1OCC(C2OC(=O)C(OC(=O)C(F)(F)F)C2OC(=O)C(F)(F)F)O1
InChIInChI=1S/C12H11BF6O8/c1-2-13-23-3-4(27-13)5-6(25-9(21)11(14,15)16)7(8(20)24-5)26-10(22)12(17,18)19/h4-7H,2-3H2,1H3
InChIKeyRPFJESKZVGMXPF-UHFFFAOYSA-N
XLogP0.78
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.01
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-1,3,2-dioxaborolan-4-yl)-5-oxo-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(2-ethyl-1,3,2-dioxaborolan-4-yl)-5-oxo-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate (CID 567290) is [2-(2-ethyl-1,3,2-dioxaborolan-4-yl)-5-oxo-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(2-ethyl-1,3,2-dioxaborolan-4-yl)-5-oxo-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(2-ethyl-1,3,2-dioxaborolan-4-yl)-5-oxo-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate is CCB1OCC(C2OC(=O)C(OC(=O)C(F)(F)F)C2OC(=O)C(F)(F)F)O1.
What is the InChIKey of [2-(2-ethyl-1,3,2-dioxaborolan-4-yl)-5-oxo-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is RPFJESKZVGMXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BF6O8/c1-2-13-23-3-4(27-13)5-6(25-9(21)11(14,15)16)7(8(20)24-5)26-10(22)12(17,18)19/h4-7H,2-3H2,1H3.
What are the key properties of [2-(2-ethyl-1,3,2-dioxaborolan-4-yl)-5-oxo-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate?
[2-(2-ethyl-1,3,2-dioxaborolan-4-yl)-5-oxo-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 408.01 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-1,3,2-dioxaborolan-4-yl)-5-oxo-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 567290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).