(2-bromo-6-fluoro-4-phenylmethoxyphenyl)boronic acid

C13H11BBrFO3 — CID 52987981

IUPAC(2-bromo-6-fluoro-4-phenylmethoxyphenyl)boronic acid
SMILESOB(O)c1c(F)cc(OCc2ccccc2)cc1Br
InChIInChI=1S/C13H11BBrFO3/c15-11-6-10(7-12(16)13(11)14(17)18)19-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2
InChIKeyBVFVIXLYRPKCLB-UHFFFAOYSA-N
MW324.94 g/mol
LogP1.85
Rot. Bonds4

About (2-bromo-6-fluoro-4-phenylmethoxyphenyl)boronic acid

(2-bromo-6-fluoro-4-phenylmethoxyphenyl)boronic acid (PubChem CID 52987981) has the molecular formula C13H11BBrFO3 and a molecular weight of 324.94 g/mol. Its IUPAC name is (2-bromo-6-fluoro-4-phenylmethoxyphenyl)boronic acid.

Molecular Properties

Compound Name(2-bromo-6-fluoro-4-phenylmethoxyphenyl)boronic acid
PubChem CID52987981
Molecular FormulaC13H11BBrFO3
Molecular Weight324.94 g/mol
Exact Mass324.00
IUPAC Name(2-bromo-6-fluoro-4-phenylmethoxyphenyl)boronic acid
SMILESOB(O)c1c(F)cc(OCc2ccccc2)cc1Br
InChIInChI=1S/C13H11BBrFO3/c15-11-6-10(7-12(16)13(11)14(17)18)19-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2
InChIKeyBVFVIXLYRPKCLB-UHFFFAOYSA-N
XLogP1.85
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.94
LogP ≤ 51.85
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

1,3-difluoro-2-methyl-5-phenylmethoxybenzene;ethane
CID 142106571
2-(2,6-difluoro-4-phenylmethoxyphenyl)ethanol
CID 134414342
(3-methoxy-5-phenylmethoxyphenyl)boronic acid
CID 102594232
1-bromo-2-fluoro-4-[2-fluoro-4-(2-fluoro-4-phenylmethoxyphenyl)phenyl]benzene
CID 54361131
1-bromo-3-fluoro-5-phenylmethoxybenzene;phenylmethanol
CID 70121150
(4-phenylmethoxyphenyl)boronic acid
CID 2734314
2-bromo-1-iodo-4-phenylmethoxybenzene
CID 134128585
2-bromo-1,3-dimethoxy-5-phenylmethoxybenzene
CID 11186357
2-bromo-1-(difluoromethyl)-4-phenylmethoxybenzene
CID 154815122
2-bromo-4-phenylmethoxybenzaldehyde
CID 11173819
1-(2-fluoro-6-hydroxy-4-phenylmethoxyphenyl)ethanone
CID 91863185
1-(4-bromophenyl)-2-fluoro-4-phenylmethoxybenzene
CID 54462897

Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-fluoro-4-phenylmethoxyphenyl)boronic acid?
The IUPAC name of (2-bromo-6-fluoro-4-phenylmethoxyphenyl)boronic acid (CID 52987981) is (2-bromo-6-fluoro-4-phenylmethoxyphenyl)boronic acid.
What is the SMILES notation for (2-bromo-6-fluoro-4-phenylmethoxyphenyl)boronic acid?
The canonical SMILES for (2-bromo-6-fluoro-4-phenylmethoxyphenyl)boronic acid is OB(O)c1c(F)cc(OCc2ccccc2)cc1Br.
What is the InChIKey of (2-bromo-6-fluoro-4-phenylmethoxyphenyl)boronic acid?
The InChIKey is BVFVIXLYRPKCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BBrFO3/c15-11-6-10(7-12(16)13(11)14(17)18)19-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2.
What are the key properties of (2-bromo-6-fluoro-4-phenylmethoxyphenyl)boronic acid?
(2-bromo-6-fluoro-4-phenylmethoxyphenyl)boronic acid has a molecular weight of 324.94 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-fluoro-4-phenylmethoxyphenyl)boronic acid is sourced from PubChem (CID 52987981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).