3-borono-5-bromo-2-fluorobenzoic acid

C7H5BBrFO4 — CID 44558193

IUPAC3-borono-5-bromo-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Br)cc(B(O)O)c1F
InChIInChI=1S/C7H5BBrFO4/c9-3-1-4(7(11)12)6(10)5(2-3)8(13)14/h1-2,13-14H,(H,11,12)
InChIKeyRFODFEHCGMALLT-UHFFFAOYSA-N
MW262.83 g/mol
LogP-0.03
Rot. Bonds2

About 3-borono-5-bromo-2-fluorobenzoic acid

3-borono-5-bromo-2-fluorobenzoic acid (PubChem CID 44558193) has the molecular formula C7H5BBrFO4 and a molecular weight of 262.83 g/mol. Its IUPAC name is 3-borono-5-bromo-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-borono-5-bromo-2-fluorobenzoic acid
PubChem CID44558193
Molecular FormulaC7H5BBrFO4
Molecular Weight262.83 g/mol
Exact Mass261.94
IUPAC Name3-borono-5-bromo-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Br)cc(B(O)O)c1F
InChIInChI=1S/C7H5BBrFO4/c9-3-1-4(7(11)12)6(10)5(2-3)8(13)14/h1-2,13-14H,(H,11,12)
InChIKeyRFODFEHCGMALLT-UHFFFAOYSA-N
XLogP-0.03
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.83
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-borono-5-bromo-2-fluorobenzoic acid?
The IUPAC name of 3-borono-5-bromo-2-fluorobenzoic acid (CID 44558193) is 3-borono-5-bromo-2-fluorobenzoic acid.
What is the SMILES notation for 3-borono-5-bromo-2-fluorobenzoic acid?
The canonical SMILES for 3-borono-5-bromo-2-fluorobenzoic acid is O=C(O)c1cc(Br)cc(B(O)O)c1F.
What is the InChIKey of 3-borono-5-bromo-2-fluorobenzoic acid?
The InChIKey is RFODFEHCGMALLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BBrFO4/c9-3-1-4(7(11)12)6(10)5(2-3)8(13)14/h1-2,13-14H,(H,11,12).
What are the key properties of 3-borono-5-bromo-2-fluorobenzoic acid?
3-borono-5-bromo-2-fluorobenzoic acid has a molecular weight of 262.83 g/mol, XLogP of -0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-borono-5-bromo-2-fluorobenzoic acid is sourced from PubChem (CID 44558193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).