2,3-diborono-4-fluorobenzoic acid

C7H7B2FO6 — CID 156770264

IUPAC2,3-diborono-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(B(O)O)c1B(O)O
InChIInChI=1S/C7H7B2FO6/c10-4-2-1-3(7(11)12)5(8(13)14)6(4)9(15)16/h1-2,13-16H,(H,11,12)
InChIKeyHKJTWZBBSCVTNM-UHFFFAOYSA-N
MW227.75 g/mol
LogP-3.12
Rot. Bonds3

About 2,3-diborono-4-fluorobenzoic acid

2,3-diborono-4-fluorobenzoic acid (PubChem CID 156770264) has the molecular formula C7H7B2FO6 and a molecular weight of 227.75 g/mol. Its IUPAC name is 2,3-diborono-4-fluorobenzoic acid.

Molecular Properties

Compound Name2,3-diborono-4-fluorobenzoic acid
PubChem CID156770264
Molecular FormulaC7H7B2FO6
Molecular Weight227.75 g/mol
Exact Mass228.04
IUPAC Name2,3-diborono-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(B(O)O)c1B(O)O
InChIInChI=1S/C7H7B2FO6/c10-4-2-1-3(7(11)12)5(8(13)14)6(4)9(15)16/h1-2,13-16H,(H,11,12)
InChIKeyHKJTWZBBSCVTNM-UHFFFAOYSA-N
XLogP-3.12
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.75
LogP ≤ 5-3.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-borono-4-bromo-2-fluorobenzoic acid
CID 162421087
4-[2-(3,4-difluorophenyl)ethynyl]phthalic acid
CID 11493184
2-bromo-3,4-difluorobenzoic acid
CID 22621204
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
2-amino-4-fluorobenzene-1,3-dicarboxylic acid
CID 121254589
4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 22261528
2,4-difluorobenzoic acid;2,5-difluorobenzoic acid
CID 161054103
3-carbamoyl-2,4-difluorobenzoic acid
CID 151336938
2-fluoro-4-(hydroxyamino)benzoic acid
CID 142889242
2,4-difluoro-3-trimethylsilylbenzoic acid
CID 11579522
2,4-difluoro-3-nitrobenzoic acid
CID 69257842
3,6-dicarboxybenzene-1,2-diolate;manganese(2+)
CID 67068164

Frequently Asked Questions

What is the IUPAC name of 2,3-diborono-4-fluorobenzoic acid?
The IUPAC name of 2,3-diborono-4-fluorobenzoic acid (CID 156770264) is 2,3-diborono-4-fluorobenzoic acid.
What is the SMILES notation for 2,3-diborono-4-fluorobenzoic acid?
The canonical SMILES for 2,3-diborono-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(B(O)O)c1B(O)O.
What is the InChIKey of 2,3-diborono-4-fluorobenzoic acid?
The InChIKey is HKJTWZBBSCVTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7B2FO6/c10-4-2-1-3(7(11)12)5(8(13)14)6(4)9(15)16/h1-2,13-16H,(H,11,12).
What are the key properties of 2,3-diborono-4-fluorobenzoic acid?
2,3-diborono-4-fluorobenzoic acid has a molecular weight of 227.75 g/mol, XLogP of -3.12, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diborono-4-fluorobenzoic acid is sourced from PubChem (CID 156770264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).