[4-[(2,6-difluorophenoxy)methyl]-3-fluorophenyl]boronic acid

C13H10BF3O3 — CID 81269909

IUPAC[4-[(2,6-difluorophenoxy)methyl]-3-fluorophenyl]boronic acid
SMILESOB(O)c1ccc(COc2c(F)cccc2F)c(F)c1
InChIInChI=1S/C13H10BF3O3/c15-10-2-1-3-11(16)13(10)20-7-8-4-5-9(14(18)19)6-12(8)17/h1-6,18-19H,7H2
InChIKeyNNQHMVZNOLINSD-UHFFFAOYSA-N
MW282.03 g/mol
LogP1.36
Rot. Bonds4

About [4-[(2,6-difluorophenoxy)methyl]-3-fluorophenyl]boronic acid

[4-[(2,6-difluorophenoxy)methyl]-3-fluorophenyl]boronic acid (PubChem CID 81269909) has the molecular formula C13H10BF3O3 and a molecular weight of 282.03 g/mol. Its IUPAC name is [4-[(2,6-difluorophenoxy)methyl]-3-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2,6-difluorophenoxy)methyl]-3-fluorophenyl]boronic acid
PubChem CID81269909
Molecular FormulaC13H10BF3O3
Molecular Weight282.03 g/mol
Exact Mass282.07
IUPAC Name[4-[(2,6-difluorophenoxy)methyl]-3-fluorophenyl]boronic acid
SMILESOB(O)c1ccc(COc2c(F)cccc2F)c(F)c1
InChIInChI=1S/C13H10BF3O3/c15-10-2-1-3-11(16)13(10)20-7-8-4-5-9(14(18)19)6-12(8)17/h1-6,18-19H,7H2
InChIKeyNNQHMVZNOLINSD-UHFFFAOYSA-N
XLogP1.36
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.03
LogP ≤ 51.36
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 [4-[(2,6-difluorophenoxy)methyl]-3-fluorophenyl]boronic acid?
The IUPAC name of [4-[(2,6-difluorophenoxy)methyl]-3-fluorophenyl]boronic acid (CID 81269909) is [4-[(2,6-difluorophenoxy)methyl]-3-fluorophenyl]boronic acid.
What is the SMILES notation for [4-[(2,6-difluorophenoxy)methyl]-3-fluorophenyl]boronic acid?
The canonical SMILES for [4-[(2,6-difluorophenoxy)methyl]-3-fluorophenyl]boronic acid is OB(O)c1ccc(COc2c(F)cccc2F)c(F)c1.
What is the InChIKey of [4-[(2,6-difluorophenoxy)methyl]-3-fluorophenyl]boronic acid?
The InChIKey is NNQHMVZNOLINSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BF3O3/c15-10-2-1-3-11(16)13(10)20-7-8-4-5-9(14(18)19)6-12(8)17/h1-6,18-19H,7H2.
What are the key properties of [4-[(2,6-difluorophenoxy)methyl]-3-fluorophenyl]boronic acid?
[4-[(2,6-difluorophenoxy)methyl]-3-fluorophenyl]boronic acid has a molecular weight of 282.03 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,6-difluorophenoxy)methyl]-3-fluorophenyl]boronic acid is sourced from PubChem (CID 81269909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).