[2,4-difluoro-5-(methoxymethoxy)phenyl]boronic acid

C8H9BF2O4 — CID 164891744

IUPAC[2,4-difluoro-5-(methoxymethoxy)phenyl]boronic acid
SMILESCOCOc1cc(B(O)O)c(F)cc1F
InChIInChI=1S/C8H9BF2O4/c1-14-4-15-8-2-5(9(12)13)6(10)3-7(8)11/h2-3,12-13H,4H2,1H3
InChIKeyIKDHGEHFLXFLNR-UHFFFAOYSA-N
MW217.96 g/mol
LogP-0.37
Rot. Bonds4

About [2,4-difluoro-5-(methoxymethoxy)phenyl]boronic acid

[2,4-difluoro-5-(methoxymethoxy)phenyl]boronic acid (PubChem CID 164891744) has the molecular formula C8H9BF2O4 and a molecular weight of 217.96 g/mol. Its IUPAC name is [2,4-difluoro-5-(methoxymethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[2,4-difluoro-5-(methoxymethoxy)phenyl]boronic acid
PubChem CID164891744
Molecular FormulaC8H9BF2O4
Molecular Weight217.96 g/mol
Exact Mass218.06
IUPAC Name[2,4-difluoro-5-(methoxymethoxy)phenyl]boronic acid
SMILESCOCOc1cc(B(O)O)c(F)cc1F
InChIInChI=1S/C8H9BF2O4/c1-14-4-15-8-2-5(9(12)13)6(10)3-7(8)11/h2-3,12-13H,4H2,1H3
InChIKeyIKDHGEHFLXFLNR-UHFFFAOYSA-N
XLogP-0.37
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.96
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,4-difluoro-5-(methoxymethoxy)phenyl]boronic acid?
The IUPAC name of [2,4-difluoro-5-(methoxymethoxy)phenyl]boronic acid (CID 164891744) is [2,4-difluoro-5-(methoxymethoxy)phenyl]boronic acid.
What is the SMILES notation for [2,4-difluoro-5-(methoxymethoxy)phenyl]boronic acid?
The canonical SMILES for [2,4-difluoro-5-(methoxymethoxy)phenyl]boronic acid is COCOc1cc(B(O)O)c(F)cc1F.
What is the InChIKey of [2,4-difluoro-5-(methoxymethoxy)phenyl]boronic acid?
The InChIKey is IKDHGEHFLXFLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BF2O4/c1-14-4-15-8-2-5(9(12)13)6(10)3-7(8)11/h2-3,12-13H,4H2,1H3.
What are the key properties of [2,4-difluoro-5-(methoxymethoxy)phenyl]boronic acid?
[2,4-difluoro-5-(methoxymethoxy)phenyl]boronic acid has a molecular weight of 217.96 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-difluoro-5-(methoxymethoxy)phenyl]boronic acid is sourced from PubChem (CID 164891744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).