1-O-[bis(trifluoromethyl)boranyl] 2-O-methyl oxalate

C5H3BF6O4 — CID 90297810

IUPAC1-O-[bis(trifluoromethyl)boranyl] 2-O-methyl oxalate
SMILESCOC(=O)C(=O)OB(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H3BF6O4/c1-15-2(13)3(14)16-6(4(7,8)9)5(10,11)12/h1H3
InChIKeyAVVANPBCXXEGDD-UHFFFAOYSA-N
MW251.88 g/mol
LogP0.90
Rot. Bonds1

About 1-O-[bis(trifluoromethyl)boranyl] 2-O-methyl oxalate

1-O-[bis(trifluoromethyl)boranyl] 2-O-methyl oxalate (PubChem CID 90297810) has the molecular formula C5H3BF6O4 and a molecular weight of 251.88 g/mol. Its IUPAC name is 1-O-[bis(trifluoromethyl)boranyl] 2-O-methyl oxalate.

Molecular Properties

Compound Name1-O-[bis(trifluoromethyl)boranyl] 2-O-methyl oxalate
PubChem CID90297810
Molecular FormulaC5H3BF6O4
Molecular Weight251.88 g/mol
Exact Mass252.00
IUPAC Name1-O-[bis(trifluoromethyl)boranyl] 2-O-methyl oxalate
SMILESCOC(=O)C(=O)OB(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H3BF6O4/c1-15-2(13)3(14)16-6(4(7,8)9)5(10,11)12/h1H3
InChIKeyAVVANPBCXXEGDD-UHFFFAOYSA-N
XLogP0.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.88
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[bis(trifluoromethyl)boranyl] 2-O-methyl oxalate?
The IUPAC name of 1-O-[bis(trifluoromethyl)boranyl] 2-O-methyl oxalate (CID 90297810) is 1-O-[bis(trifluoromethyl)boranyl] 2-O-methyl oxalate.
What is the SMILES notation for 1-O-[bis(trifluoromethyl)boranyl] 2-O-methyl oxalate?
The canonical SMILES for 1-O-[bis(trifluoromethyl)boranyl] 2-O-methyl oxalate is COC(=O)C(=O)OB(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-O-[bis(trifluoromethyl)boranyl] 2-O-methyl oxalate?
The InChIKey is AVVANPBCXXEGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BF6O4/c1-15-2(13)3(14)16-6(4(7,8)9)5(10,11)12/h1H3.
What are the key properties of 1-O-[bis(trifluoromethyl)boranyl] 2-O-methyl oxalate?
1-O-[bis(trifluoromethyl)boranyl] 2-O-methyl oxalate has a molecular weight of 251.88 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[bis(trifluoromethyl)boranyl] 2-O-methyl oxalate is sourced from PubChem (CID 90297810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).