(4-bromo-3-fluoro-5-methoxyphenyl)methylboronic acid

C8H9BBrFO3 — CID 174087661

IUPAC(4-bromo-3-fluoro-5-methoxyphenyl)methylboronic acid
SMILESCOc1cc(CB(O)O)cc(F)c1Br
InChIInChI=1S/C8H9BBrFO3/c1-14-7-3-5(4-9(12)13)2-6(11)8(7)10/h2-3,12-13H,4H2,1H3
InChIKeyBMDPBNYPHGQTOS-UHFFFAOYSA-N
MW262.87 g/mol
LogP1.15
Rot. Bonds3

About (4-bromo-3-fluoro-5-methoxyphenyl)methylboronic acid

(4-bromo-3-fluoro-5-methoxyphenyl)methylboronic acid (PubChem CID 174087661) has the molecular formula C8H9BBrFO3 and a molecular weight of 262.87 g/mol. Its IUPAC name is (4-bromo-3-fluoro-5-methoxyphenyl)methylboronic acid.

Molecular Properties

Compound Name(4-bromo-3-fluoro-5-methoxyphenyl)methylboronic acid
PubChem CID174087661
Molecular FormulaC8H9BBrFO3
Molecular Weight262.87 g/mol
Exact Mass261.98
IUPAC Name(4-bromo-3-fluoro-5-methoxyphenyl)methylboronic acid
SMILESCOc1cc(CB(O)O)cc(F)c1Br
InChIInChI=1S/C8H9BBrFO3/c1-14-7-3-5(4-9(12)13)2-6(11)8(7)10/h2-3,12-13H,4H2,1H3
InChIKeyBMDPBNYPHGQTOS-UHFFFAOYSA-N
XLogP1.15
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 ≤ 51.15
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

2,5-diethyl-1-fluoro-3-methoxybenzene
CID 175600199
[3-(hydroxymethyl)-4-methoxyphenyl]methylboronic acid
CID 174806441
2-(3-bromo-2,6-difluoro-4-methoxyphenyl)ethanol
CID 117420943
(3-bromo-4-fluoro-5-methoxyphenyl)methanol
CID 84698241
5-(chloromethyl)-1,2-difluoro-3-methoxybenzene
CID 130938766
2-bromo-4-fluoro-6-methoxybenzene-1,3-diol
CID 84699811
trans-(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropane-1-carboxylic acid
CID 122615375
3-methoxy-5-[2-(3,4,5-trifluorophenyl)ethyl]benzene-1,2-diol
CID 67960854
(2-bromo-6-fluoro-3-methoxyphenyl)-methylborinic acid
CID 123761758
4-bromo-3,5-dimethoxyphenol
CID 14339099
1-(4-bromo-3-fluoro-5-methoxyphenyl)cyclobutane-1-carbonitrile
CID 84812777
1-(2-bromo-3-fluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 114966188

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-fluoro-5-methoxyphenyl)methylboronic acid?
The IUPAC name of (4-bromo-3-fluoro-5-methoxyphenyl)methylboronic acid (CID 174087661) is (4-bromo-3-fluoro-5-methoxyphenyl)methylboronic acid.
What is the SMILES notation for (4-bromo-3-fluoro-5-methoxyphenyl)methylboronic acid?
The canonical SMILES for (4-bromo-3-fluoro-5-methoxyphenyl)methylboronic acid is COc1cc(CB(O)O)cc(F)c1Br.
What is the InChIKey of (4-bromo-3-fluoro-5-methoxyphenyl)methylboronic acid?
The InChIKey is BMDPBNYPHGQTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BBrFO3/c1-14-7-3-5(4-9(12)13)2-6(11)8(7)10/h2-3,12-13H,4H2,1H3.
What are the key properties of (4-bromo-3-fluoro-5-methoxyphenyl)methylboronic acid?
(4-bromo-3-fluoro-5-methoxyphenyl)methylboronic acid has a molecular weight of 262.87 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-fluoro-5-methoxyphenyl)methylboronic acid is sourced from PubChem (CID 174087661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).