[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]boronic acid

C12H6BF5O3 — CID 158830184

IUPAC[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]boronic acid
SMILESOB(O)Oc1ccccc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H6BF5O3/c14-8-7(9(15)11(17)12(18)10(8)16)5-3-1-2-4-6(5)21-13(19)20/h1-4,19-20H
InChIKeyKMBIZDOYDGNRAA-UHFFFAOYSA-N
MW303.98 g/mol
LogP2.40
Rot. Bonds3

About [2-(2,3,4,5,6-pentafluorophenyl)phenoxy]boronic acid

[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]boronic acid (PubChem CID 158830184) has the molecular formula C12H6BF5O3 and a molecular weight of 303.98 g/mol. Its IUPAC name is [2-(2,3,4,5,6-pentafluorophenyl)phenoxy]boronic acid.

Molecular Properties

Compound Name[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]boronic acid
PubChem CID158830184
Molecular FormulaC12H6BF5O3
Molecular Weight303.98 g/mol
Exact Mass304.03
IUPAC Name[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]boronic acid
SMILESOB(O)Oc1ccccc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H6BF5O3/c14-8-7(9(15)11(17)12(18)10(8)16)5-3-1-2-4-6(5)21-13(19)20/h1-4,19-20H
InChIKeyKMBIZDOYDGNRAA-UHFFFAOYSA-N
XLogP2.40
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.98
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3,4,5,6-pentafluorophenyl)phenoxy]boronic acid?
The IUPAC name of [2-(2,3,4,5,6-pentafluorophenyl)phenoxy]boronic acid (CID 158830184) is [2-(2,3,4,5,6-pentafluorophenyl)phenoxy]boronic acid.
What is the SMILES notation for [2-(2,3,4,5,6-pentafluorophenyl)phenoxy]boronic acid?
The canonical SMILES for [2-(2,3,4,5,6-pentafluorophenyl)phenoxy]boronic acid is OB(O)Oc1ccccc1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [2-(2,3,4,5,6-pentafluorophenyl)phenoxy]boronic acid?
The InChIKey is KMBIZDOYDGNRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BF5O3/c14-8-7(9(15)11(17)12(18)10(8)16)5-3-1-2-4-6(5)21-13(19)20/h1-4,19-20H.
What are the key properties of [2-(2,3,4,5,6-pentafluorophenyl)phenoxy]boronic acid?
[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]boronic acid has a molecular weight of 303.98 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3,4,5,6-pentafluorophenyl)phenoxy]boronic acid is sourced from PubChem (CID 158830184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).