(3-bromo-5-ethyl-2-fluorophenyl)boronic acid

C8H9BBrFO2 — CID 134715481

IUPAC(3-bromo-5-ethyl-2-fluorophenyl)boronic acid
SMILESCCc1cc(Br)c(F)c(B(O)O)c1
InChIInChI=1S/C8H9BBrFO2/c1-2-5-3-6(9(12)13)8(11)7(10)4-5/h3-4,12-13H,2H2,1H3
InChIKeyCAZMNCGLWZZJAB-UHFFFAOYSA-N
MW246.87 g/mol
LogP0.83
Rot. Bonds2

About (3-bromo-5-ethyl-2-fluorophenyl)boronic acid

(3-bromo-5-ethyl-2-fluorophenyl)boronic acid (PubChem CID 134715481) has the molecular formula C8H9BBrFO2 and a molecular weight of 246.87 g/mol. Its IUPAC name is (3-bromo-5-ethyl-2-fluorophenyl)boronic acid.

Molecular Properties

Compound Name(3-bromo-5-ethyl-2-fluorophenyl)boronic acid
PubChem CID134715481
Molecular FormulaC8H9BBrFO2
Molecular Weight246.87 g/mol
Exact Mass245.99
IUPAC Name(3-bromo-5-ethyl-2-fluorophenyl)boronic acid
SMILESCCc1cc(Br)c(F)c(B(O)O)c1
InChIInChI=1S/C8H9BBrFO2/c1-2-5-3-6(9(12)13)8(11)7(10)4-5/h3-4,12-13H,2H2,1H3
InChIKeyCAZMNCGLWZZJAB-UHFFFAOYSA-N
XLogP0.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.87
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-ethyl-2-fluorophenyl)boronic acid?
The IUPAC name of (3-bromo-5-ethyl-2-fluorophenyl)boronic acid (CID 134715481) is (3-bromo-5-ethyl-2-fluorophenyl)boronic acid.
What is the SMILES notation for (3-bromo-5-ethyl-2-fluorophenyl)boronic acid?
The canonical SMILES for (3-bromo-5-ethyl-2-fluorophenyl)boronic acid is CCc1cc(Br)c(F)c(B(O)O)c1.
What is the InChIKey of (3-bromo-5-ethyl-2-fluorophenyl)boronic acid?
The InChIKey is CAZMNCGLWZZJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BBrFO2/c1-2-5-3-6(9(12)13)8(11)7(10)4-5/h3-4,12-13H,2H2,1H3.
What are the key properties of (3-bromo-5-ethyl-2-fluorophenyl)boronic acid?
(3-bromo-5-ethyl-2-fluorophenyl)boronic acid has a molecular weight of 246.87 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-ethyl-2-fluorophenyl)boronic acid is sourced from PubChem (CID 134715481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).