(3-bromo-5-chloro-2,6-difluorophenyl)boronic acid

C6H3BBrClF2O2 — CID 74892414

IUPAC(3-bromo-5-chloro-2,6-difluorophenyl)boronic acid
SMILESOB(O)c1c(F)c(Cl)cc(Br)c1F
InChIInChI=1S/C6H3BBrClF2O2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1,12-13H
InChIKeyWWBBHWRZTSBHIS-UHFFFAOYSA-N
MW271.25 g/mol
LogP1.06
Rot. Bonds1

About (3-bromo-5-chloro-2,6-difluorophenyl)boronic acid

(3-bromo-5-chloro-2,6-difluorophenyl)boronic acid (PubChem CID 74892414) has the molecular formula C6H3BBrClF2O2 and a molecular weight of 271.25 g/mol. Its IUPAC name is (3-bromo-5-chloro-2,6-difluorophenyl)boronic acid.

Molecular Properties

Compound Name(3-bromo-5-chloro-2,6-difluorophenyl)boronic acid
PubChem CID74892414
Molecular FormulaC6H3BBrClF2O2
Molecular Weight271.25 g/mol
Exact Mass269.91
IUPAC Name(3-bromo-5-chloro-2,6-difluorophenyl)boronic acid
SMILESOB(O)c1c(F)c(Cl)cc(Br)c1F
InChIInChI=1S/C6H3BBrClF2O2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1,12-13H
InChIKeyWWBBHWRZTSBHIS-UHFFFAOYSA-N
XLogP1.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-chloro-2,6-difluorophenyl)boronic acid?
The IUPAC name of (3-bromo-5-chloro-2,6-difluorophenyl)boronic acid (CID 74892414) is (3-bromo-5-chloro-2,6-difluorophenyl)boronic acid.
What is the SMILES notation for (3-bromo-5-chloro-2,6-difluorophenyl)boronic acid?
The canonical SMILES for (3-bromo-5-chloro-2,6-difluorophenyl)boronic acid is OB(O)c1c(F)c(Cl)cc(Br)c1F.
What is the InChIKey of (3-bromo-5-chloro-2,6-difluorophenyl)boronic acid?
The InChIKey is WWBBHWRZTSBHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BBrClF2O2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1,12-13H.
What are the key properties of (3-bromo-5-chloro-2,6-difluorophenyl)boronic acid?
(3-bromo-5-chloro-2,6-difluorophenyl)boronic acid has a molecular weight of 271.25 g/mol, XLogP of 1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-chloro-2,6-difluorophenyl)boronic acid is sourced from PubChem (CID 74892414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).