(2-bromo-4,5-difluorophenoxy)boronic acid

C6H4BBrF2O3 — CID 142781250

IUPAC(2-bromo-4,5-difluorophenoxy)boronic acid
SMILESOB(O)Oc1cc(F)c(F)cc1Br
InChIInChI=1S/C6H4BBrF2O3/c8-3-1-4(9)5(10)2-6(3)13-7(11)12/h1-2,11-12H
InChIKeyYNMBTAROLBMPHX-UHFFFAOYSA-N
MW252.81 g/mol
LogP1.08
Rot. Bonds2

About (2-bromo-4,5-difluorophenoxy)boronic acid

(2-bromo-4,5-difluorophenoxy)boronic acid (PubChem CID 142781250) has the molecular formula C6H4BBrF2O3 and a molecular weight of 252.81 g/mol. Its IUPAC name is (2-bromo-4,5-difluorophenoxy)boronic acid.

Molecular Properties

Compound Name(2-bromo-4,5-difluorophenoxy)boronic acid
PubChem CID142781250
Molecular FormulaC6H4BBrF2O3
Molecular Weight252.81 g/mol
Exact Mass251.94
IUPAC Name(2-bromo-4,5-difluorophenoxy)boronic acid
SMILESOB(O)Oc1cc(F)c(F)cc1Br
InChIInChI=1S/C6H4BBrF2O3/c8-3-1-4(9)5(10)2-6(3)13-7(11)12/h1-2,11-12H
InChIKeyYNMBTAROLBMPHX-UHFFFAOYSA-N
XLogP1.08
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.81
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-bromo-5-(4-chlorophenyl)phenoxy]boronic acid
CID 142782145
(2-fluorophenoxy)boronic acid
CID 22237831
4-(2-bromo-4,5-difluorophenoxy)cyclohexan-1-ol
CID 59321670
5-bromo-2-fluoro-4-(trifluoromethoxy)phenol
CID 130863182
4-(2-bromo-4,5-difluorophenoxy)aniline
CID 86811267
(3,4-difluoro-5-methoxyphenoxy)boronic acid
CID 142794530
(4-fluoro-2-methylphenoxy)boronic acid
CID 14579594
1-bromo-5-fluoro-4-iodo-2-(trifluoromethoxy)benzene
CID 171033218
CID 174989116
CID 174989116
5-bromo-2-fluoro-4-(fluoromethoxy)phenol
CID 130893346
(7-fluoro-1,3-dihydro-2-benzofuran-5-yl)oxyboronic acid
CID 175893139
1-bromo-5-fluoro-2-methoxy-4-methylbenzene
CID 57022351

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5-difluorophenoxy)boronic acid?
The IUPAC name of (2-bromo-4,5-difluorophenoxy)boronic acid (CID 142781250) is (2-bromo-4,5-difluorophenoxy)boronic acid.
What is the SMILES notation for (2-bromo-4,5-difluorophenoxy)boronic acid?
The canonical SMILES for (2-bromo-4,5-difluorophenoxy)boronic acid is OB(O)Oc1cc(F)c(F)cc1Br.
What is the InChIKey of (2-bromo-4,5-difluorophenoxy)boronic acid?
The InChIKey is YNMBTAROLBMPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BBrF2O3/c8-3-1-4(9)5(10)2-6(3)13-7(11)12/h1-2,11-12H.
What are the key properties of (2-bromo-4,5-difluorophenoxy)boronic acid?
(2-bromo-4,5-difluorophenoxy)boronic acid has a molecular weight of 252.81 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5-difluorophenoxy)boronic acid is sourced from PubChem (CID 142781250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).