(2,3,4,5,6-pentafluorophenoxy)boronic acid;hydroiodide

C6H3BF5IO3 — CID 87590882

IUPAC(2,3,4,5,6-pentafluorophenoxy)boronic acid;hydroiodide
SMILESI.OB(O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C6H2BF5O3.HI/c8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10;/h13-14H;1H
InChIKeyALDAKZRMGAEBKP-UHFFFAOYSA-N
MW355.79 g/mol
LogP1.35
Rot. Bonds2

About (2,3,4,5,6-pentafluorophenoxy)boronic acid;hydroiodide

(2,3,4,5,6-pentafluorophenoxy)boronic acid;hydroiodide (PubChem CID 87590882) has the molecular formula C6H3BF5IO3 and a molecular weight of 355.79 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenoxy)boronic acid;hydroiodide.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenoxy)boronic acid;hydroiodide
PubChem CID87590882
Molecular FormulaC6H3BF5IO3
Molecular Weight355.79 g/mol
Exact Mass355.91
IUPAC Name(2,3,4,5,6-pentafluorophenoxy)boronic acid;hydroiodide
SMILESI.OB(O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C6H2BF5O3.HI/c8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10;/h13-14H;1H
InChIKeyALDAKZRMGAEBKP-UHFFFAOYSA-N
XLogP1.35
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 51.35
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenoxy)boronic acid;hydroiodide?
The IUPAC name of (2,3,4,5,6-pentafluorophenoxy)boronic acid;hydroiodide (CID 87590882) is (2,3,4,5,6-pentafluorophenoxy)boronic acid;hydroiodide.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenoxy)boronic acid;hydroiodide?
The canonical SMILES for (2,3,4,5,6-pentafluorophenoxy)boronic acid;hydroiodide is I.OB(O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenoxy)boronic acid;hydroiodide?
The InChIKey is ALDAKZRMGAEBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BF5O3.HI/c8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10;/h13-14H;1H.
What are the key properties of (2,3,4,5,6-pentafluorophenoxy)boronic acid;hydroiodide?
(2,3,4,5,6-pentafluorophenoxy)boronic acid;hydroiodide has a molecular weight of 355.79 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenoxy)boronic acid;hydroiodide is sourced from PubChem (CID 87590882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).