2,3-difluorobicyclo[2.2.0]hexa-1,3,5-triene;ethoxyboronic acid

C8H9BF2O3 — CID 175048576

IUPAC2,3-difluorobicyclo[2.2.0]hexa-1,3,5-triene;ethoxyboronic acid
SMILESCCOB(O)O.Fc1c2ccc-2c1F
InChIInChI=1S/C6H2F2.C2H7BO3/c7-5-3-1-2-4(3)6(5)8;1-2-6-3(4)5/h1-2H;4-5H,2H2,1H3
InChIKeyVJKCAPFRDYKAFY-UHFFFAOYSA-N
MW201.96 g/mol
LogP0.94
Rot. Bonds2

About 2,3-difluorobicyclo[2.2.0]hexa-1,3,5-triene;ethoxyboronic acid

2,3-difluorobicyclo[2.2.0]hexa-1,3,5-triene;ethoxyboronic acid (PubChem CID 175048576) has the molecular formula C8H9BF2O3 and a molecular weight of 201.96 g/mol. Its IUPAC name is 2,3-difluorobicyclo[2.2.0]hexa-1,3,5-triene;ethoxyboronic acid.

Molecular Properties

Compound Name2,3-difluorobicyclo[2.2.0]hexa-1,3,5-triene;ethoxyboronic acid
PubChem CID175048576
Molecular FormulaC8H9BF2O3
Molecular Weight201.96 g/mol
Exact Mass202.06
IUPAC Name2,3-difluorobicyclo[2.2.0]hexa-1,3,5-triene;ethoxyboronic acid
SMILESCCOB(O)O.Fc1c2ccc-2c1F
InChIInChI=1S/C6H2F2.C2H7BO3/c7-5-3-1-2-4(3)6(5)8;1-2-6-3(4)5/h1-2H;4-5H,2H2,1H3
InChIKeyVJKCAPFRDYKAFY-UHFFFAOYSA-N
XLogP0.94
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.96
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluorobicyclo[2.2.0]hexa-1,3,5-triene;ethoxyboronic acid?
The IUPAC name of 2,3-difluorobicyclo[2.2.0]hexa-1,3,5-triene;ethoxyboronic acid (CID 175048576) is 2,3-difluorobicyclo[2.2.0]hexa-1,3,5-triene;ethoxyboronic acid.
What is the SMILES notation for 2,3-difluorobicyclo[2.2.0]hexa-1,3,5-triene;ethoxyboronic acid?
The canonical SMILES for 2,3-difluorobicyclo[2.2.0]hexa-1,3,5-triene;ethoxyboronic acid is CCOB(O)O.Fc1c2ccc-2c1F.
What is the InChIKey of 2,3-difluorobicyclo[2.2.0]hexa-1,3,5-triene;ethoxyboronic acid?
The InChIKey is VJKCAPFRDYKAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F2.C2H7BO3/c7-5-3-1-2-4(3)6(5)8;1-2-6-3(4)5/h1-2H;4-5H,2H2,1H3.
What are the key properties of 2,3-difluorobicyclo[2.2.0]hexa-1,3,5-triene;ethoxyboronic acid?
2,3-difluorobicyclo[2.2.0]hexa-1,3,5-triene;ethoxyboronic acid has a molecular weight of 201.96 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluorobicyclo[2.2.0]hexa-1,3,5-triene;ethoxyboronic acid is sourced from PubChem (CID 175048576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).