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

C11H3BF9NO3 — CID 175024344

IUPAC(2,3,4,5,6-pentafluorophenoxy)boronic acid;2,3,5,6-tetrafluoropyridine
SMILESFc1cc(F)c(F)nc1F.OB(O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C6H2BF5O3.C5HF4N/c8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10;6-2-1-3(7)5(9)10-4(2)8/h13-14H;1H
InChIKeyADQBLBZSUZWKIG-UHFFFAOYSA-N
MW378.94 g/mol
LogP2.37
Rot. Bonds2

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

(2,3,4,5,6-pentafluorophenoxy)boronic acid;2,3,5,6-tetrafluoropyridine (PubChem CID 175024344) has the molecular formula C11H3BF9NO3 and a molecular weight of 378.94 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenoxy)boronic acid;2,3,5,6-tetrafluoropyridine.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenoxy)boronic acid;2,3,5,6-tetrafluoropyridine
PubChem CID175024344
Molecular FormulaC11H3BF9NO3
Molecular Weight378.94 g/mol
Exact Mass379.01
IUPAC Name(2,3,4,5,6-pentafluorophenoxy)boronic acid;2,3,5,6-tetrafluoropyridine
SMILESFc1cc(F)c(F)nc1F.OB(O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C6H2BF5O3.C5HF4N/c8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10;6-2-1-3(7)5(9)10-4(2)8/h13-14H;1H
InChIKeyADQBLBZSUZWKIG-UHFFFAOYSA-N
XLogP2.37
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.94
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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

CID 175912305
CID 175912305
(2,3,4,5,6-pentafluorophenoxy)boronic acid;hydroiodide
CID 87590882
(2,3,4,6-tetrafluorophenoxy)boronic acid
CID 23221750
benzhydrylbenzene;tetrakis((2,3,4,5,6-pentafluorophenoxy)boronic acid)
CID 173177693
bis(8-chloroquinoline);(2,3,4,5,6-pentafluorophenoxy)boronic acid
CID 172821560
N,N-dimethylaniline;tetrakis((2,3,4,5,6-pentafluorophenoxy)boronic acid)
CID 172817578
[4-(3,5-ditert-butylphenyl)-2,3,5,6-tetrafluorophenoxy]boronic acid
CID 175569295
bis(N,N-dibutylbutan-1-amine);(2,3,4,6-tetrafluorophenoxy)boronic acid
CID 172806877
(4-fluoro-2,6-dimethylphenoxy)boronic acid
CID 165388238
(2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(tris(2-phenylpropan-2-yl)-λ3-iodane)
CID 172788517
boric acid;1,2,3,4,5-pentafluorobenzene;silver
CID 159886582
(6-fluoro-5-methyl-3-pyridinyl)oxyboronic acid
CID 142770118

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenoxy)boronic acid;2,3,5,6-tetrafluoropyridine?
The IUPAC name of (2,3,4,5,6-pentafluorophenoxy)boronic acid;2,3,5,6-tetrafluoropyridine (CID 175024344) is (2,3,4,5,6-pentafluorophenoxy)boronic acid;2,3,5,6-tetrafluoropyridine.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenoxy)boronic acid;2,3,5,6-tetrafluoropyridine?
The canonical SMILES for (2,3,4,5,6-pentafluorophenoxy)boronic acid;2,3,5,6-tetrafluoropyridine is Fc1cc(F)c(F)nc1F.OB(O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenoxy)boronic acid;2,3,5,6-tetrafluoropyridine?
The InChIKey is ADQBLBZSUZWKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BF5O3.C5HF4N/c8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10;6-2-1-3(7)5(9)10-4(2)8/h13-14H;1H.
What are the key properties of (2,3,4,5,6-pentafluorophenoxy)boronic acid;2,3,5,6-tetrafluoropyridine?
(2,3,4,5,6-pentafluorophenoxy)boronic acid;2,3,5,6-tetrafluoropyridine has a molecular weight of 378.94 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenoxy)boronic acid;2,3,5,6-tetrafluoropyridine is sourced from PubChem (CID 175024344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).