bis(2,3,4,5,6-pentafluorophenoxy)borinic acid

C12HBF10O3 — CID 18431894

IUPACbis(2,3,4,5,6-pentafluorophenoxy)borinic acid
SMILESOB(Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12HBF10O3/c14-1-3(16)7(20)11(8(21)4(1)17)25-13(24)26-12-9(22)5(18)2(15)6(19)10(12)23/h24H
InChIKeyQNFNZVLBTGUIQY-UHFFFAOYSA-N
MW393.93 g/mol
LogP3.51
Rot. Bonds4

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

bis(2,3,4,5,6-pentafluorophenoxy)borinic acid (PubChem CID 18431894) has the molecular formula C12HBF10O3 and a molecular weight of 393.93 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenoxy)borinic acid.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenoxy)borinic acid
PubChem CID18431894
Molecular FormulaC12HBF10O3
Molecular Weight393.93 g/mol
Exact Mass393.99
IUPAC Namebis(2,3,4,5,6-pentafluorophenoxy)borinic acid
SMILESOB(Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12HBF10O3/c14-1-3(16)7(20)11(8(21)4(1)17)25-13(24)26-12-9(22)5(18)2(15)6(19)10(12)23/h24H
InChIKeyQNFNZVLBTGUIQY-UHFFFAOYSA-N
XLogP3.51
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.93
LogP ≤ 53.51
H-Bond Donors ≤ 51
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 bis(2,3,4,5,6-pentafluorophenoxy)borinic acid?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenoxy)borinic acid (CID 18431894) is bis(2,3,4,5,6-pentafluorophenoxy)borinic acid.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenoxy)borinic acid?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenoxy)borinic acid is OB(Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenoxy)borinic acid?
The InChIKey is QNFNZVLBTGUIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12HBF10O3/c14-1-3(16)7(20)11(8(21)4(1)17)25-13(24)26-12-9(22)5(18)2(15)6(19)10(12)23/h24H.
What are the key properties of bis(2,3,4,5,6-pentafluorophenoxy)borinic acid?
bis(2,3,4,5,6-pentafluorophenoxy)borinic acid has a molecular weight of 393.93 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentafluorophenoxy)borinic acid is sourced from PubChem (CID 18431894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).