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

C6H2BF5O3 — CID 11287608

IUPAC(2,3,4,5,6-pentafluorophenoxy)boronic acid
SMILESOB(O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C6H2BF5O3/c8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h13-14H
InChIKeyLWNGJAHMBMVCJR-UHFFFAOYSA-N
MW227.88 g/mol
LogP0.73
Rot. Bonds2

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

(2,3,4,5,6-pentafluorophenoxy)boronic acid (PubChem CID 11287608) has the molecular formula C6H2BF5O3 and a molecular weight of 227.88 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenoxy)boronic acid.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenoxy)boronic acid
PubChem CID11287608
Molecular FormulaC6H2BF5O3
Molecular Weight227.88 g/mol
Exact Mass228.00
IUPAC Name(2,3,4,5,6-pentafluorophenoxy)boronic acid
SMILESOB(O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C6H2BF5O3/c8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h13-14H
InChIKeyLWNGJAHMBMVCJR-UHFFFAOYSA-N
XLogP0.73
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.88
LogP ≤ 50.73
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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Related Compounds

Pentafluorophenol
CID 13041
2,3,4,5,6-Pentafluorophenyl sulfamate
CID 11021701
2,3,5,6-Tetrafluorohydroquinone
CID 69870
Pentafluorophenyl Trifluoromethanesulfonate
CID 10041425
Bis(perfluorophenyl) sulfite
CID 13341016
2,3,5,6-Tetrafluoro-4-iodophenol
CID 15064542
Phenol, 2,3,4,5,6-pentafluoro-, potassium salt (1:1)
CID 23663640
Pentafluorophen(ol-d)
CID 16212660
Sodium pentafluorophenolate
CID 3394937
2,3,4,5,6-Pentafluorophenolate
CID 12167465
2,3,5,6-Tetrafluorophenolate
CID 14471938
Tris(pentafluorophenyl)borate
CID 15887311

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenoxy)boronic acid?
The IUPAC name of (2,3,4,5,6-pentafluorophenoxy)boronic acid (CID 11287608) is (2,3,4,5,6-pentafluorophenoxy)boronic acid.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenoxy)boronic acid?
The canonical SMILES for (2,3,4,5,6-pentafluorophenoxy)boronic acid is OB(O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenoxy)boronic acid?
The InChIKey is LWNGJAHMBMVCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BF5O3/c8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h13-14H.
What are the key properties of (2,3,4,5,6-pentafluorophenoxy)boronic acid?
(2,3,4,5,6-pentafluorophenoxy)boronic acid has a molecular weight of 227.88 g/mol, XLogP of 0.73, 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 is sourced from PubChem (CID 11287608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).