(3-bromo-2-ethoxy-6-fluorophenyl)boronic acid

C8H9BBrFO3 — CID 44558166

IUPAC(3-bromo-2-ethoxy-6-fluorophenyl)boronic acid
SMILESCCOc1c(Br)ccc(F)c1B(O)O
InChIInChI=1S/C8H9BBrFO3/c1-2-14-8-5(10)3-4-6(11)7(8)9(12)13/h3-4,12-13H,2H2,1H3
InChIKeyCQJCRITVZWAMKV-UHFFFAOYSA-N
MW262.87 g/mol
LogP0.67
Rot. Bonds3

About (3-bromo-2-ethoxy-6-fluorophenyl)boronic acid

(3-bromo-2-ethoxy-6-fluorophenyl)boronic acid (PubChem CID 44558166) has the molecular formula C8H9BBrFO3 and a molecular weight of 262.87 g/mol. Its IUPAC name is (3-bromo-2-ethoxy-6-fluorophenyl)boronic acid.

Molecular Properties

Compound Name(3-bromo-2-ethoxy-6-fluorophenyl)boronic acid
PubChem CID44558166
Molecular FormulaC8H9BBrFO3
Molecular Weight262.87 g/mol
Exact Mass261.98
IUPAC Name(3-bromo-2-ethoxy-6-fluorophenyl)boronic acid
SMILESCCOc1c(Br)ccc(F)c1B(O)O
InChIInChI=1S/C8H9BBrFO3/c1-2-14-8-5(10)3-4-6(11)7(8)9(12)13/h3-4,12-13H,2H2,1H3
InChIKeyCQJCRITVZWAMKV-UHFFFAOYSA-N
XLogP0.67
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.87
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-dibromo-3-ethoxy-4-fluorobenzene
CID 118847248
1-bromo-2-ethoxy-3-fluoro-4-methoxybenzene
CID 171000857
2-(3-bromo-2-ethoxy-6-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164891291
(4-ethoxy-3-fluoro-5-methoxyphenyl)boronic acid
CID 164891882
2-ethoxy-1,4-difluoro-3-methoxybenzene
CID 146035302
(2-ethoxy-5-fluoro-3-hydroxyphenyl)boronic acid
CID 164896102
(3-ethoxy-2-fluoro-6-methoxyphenyl)boronic acid
CID 164895481
(3,4-diethoxy-5-fluorophenyl)boronic acid
CID 164894924
3-bromo-2-ethoxy-5-fluorobenzonitrile
CID 100584557
1-bromo-4-fluoro-2,3-dimethoxybenzene
CID 58420229
2-bromo-3-ethoxy-6-fluorophenol
CID 119019688
1-(3-bromo-2-ethoxy-4-fluorophenyl)-N-methylmethanamine
CID 83902054

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-ethoxy-6-fluorophenyl)boronic acid?
The IUPAC name of (3-bromo-2-ethoxy-6-fluorophenyl)boronic acid (CID 44558166) is (3-bromo-2-ethoxy-6-fluorophenyl)boronic acid.
What is the SMILES notation for (3-bromo-2-ethoxy-6-fluorophenyl)boronic acid?
The canonical SMILES for (3-bromo-2-ethoxy-6-fluorophenyl)boronic acid is CCOc1c(Br)ccc(F)c1B(O)O.
What is the InChIKey of (3-bromo-2-ethoxy-6-fluorophenyl)boronic acid?
The InChIKey is CQJCRITVZWAMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BBrFO3/c1-2-14-8-5(10)3-4-6(11)7(8)9(12)13/h3-4,12-13H,2H2,1H3.
What are the key properties of (3-bromo-2-ethoxy-6-fluorophenyl)boronic acid?
(3-bromo-2-ethoxy-6-fluorophenyl)boronic acid has a molecular weight of 262.87 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-ethoxy-6-fluorophenyl)boronic acid is sourced from PubChem (CID 44558166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).