(2-amino-6-fluoro-1H-benzimidazol-4-yl)oxyboronic acid

C7H7BFN3O3 — CID 153409440

IUPAC(2-amino-6-fluoro-1H-benzimidazol-4-yl)oxyboronic acid
SMILESNc1nc2c(OB(O)O)cc(F)cc2[nH]1
InChIInChI=1S/C7H7BFN3O3/c9-3-1-4-6(12-7(10)11-4)5(2-3)15-8(13)14/h1-2,13-14H,(H3,10,11,12)
InChIKeyFVRYGWIGVZWZMP-UHFFFAOYSA-N
MW210.96 g/mol
LogP-0.37
Rot. Bonds2

About (2-amino-6-fluoro-1H-benzimidazol-4-yl)oxyboronic acid

(2-amino-6-fluoro-1H-benzimidazol-4-yl)oxyboronic acid (PubChem CID 153409440) has the molecular formula C7H7BFN3O3 and a molecular weight of 210.96 g/mol. Its IUPAC name is (2-amino-6-fluoro-1H-benzimidazol-4-yl)oxyboronic acid.

Molecular Properties

Compound Name(2-amino-6-fluoro-1H-benzimidazol-4-yl)oxyboronic acid
PubChem CID153409440
Molecular FormulaC7H7BFN3O3
Molecular Weight210.96 g/mol
Exact Mass211.06
IUPAC Name(2-amino-6-fluoro-1H-benzimidazol-4-yl)oxyboronic acid
SMILESNc1nc2c(OB(O)O)cc(F)cc2[nH]1
InChIInChI=1S/C7H7BFN3O3/c9-3-1-4-6(12-7(10)11-4)5(2-3)15-8(13)14/h1-2,13-14H,(H3,10,11,12)
InChIKeyFVRYGWIGVZWZMP-UHFFFAOYSA-N
XLogP-0.37
TPSA104.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.96
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-4-nitro-1H-benzimidazol-2-amine
CID 133056383
(2-amino-5-fluorophenoxy)boronic acid
CID 142800926
5-ethoxy-4-fluoro-1H-benzimidazol-2-amine
CID 141151606
(5-fluoro-2-methylphenoxy)boronic acid
CID 142726725
(4-fluoro-2-methylphenoxy)boronic acid
CID 14579594
4-bromo-5-methoxy-1H-benzimidazol-2-amine
CID 118526223
6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 130051716
(4-fluoro-2,6-dimethylphenoxy)boronic acid
CID 165388238
2-amino-4-methyl-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 84663796
4,6-difluoro-2-iodo-1H-benzimidazole
CID 143699120
6-fluoro-2,4-dimethyl-1H-benzimidazole
CID 139406139
6-(3-chloro-5-fluorophenyl)-1H-benzimidazol-2-amine;hydrobromide
CID 67386797

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-fluoro-1H-benzimidazol-4-yl)oxyboronic acid?
The IUPAC name of (2-amino-6-fluoro-1H-benzimidazol-4-yl)oxyboronic acid (CID 153409440) is (2-amino-6-fluoro-1H-benzimidazol-4-yl)oxyboronic acid.
What is the SMILES notation for (2-amino-6-fluoro-1H-benzimidazol-4-yl)oxyboronic acid?
The canonical SMILES for (2-amino-6-fluoro-1H-benzimidazol-4-yl)oxyboronic acid is Nc1nc2c(OB(O)O)cc(F)cc2[nH]1.
What is the InChIKey of (2-amino-6-fluoro-1H-benzimidazol-4-yl)oxyboronic acid?
The InChIKey is FVRYGWIGVZWZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BFN3O3/c9-3-1-4-6(12-7(10)11-4)5(2-3)15-8(13)14/h1-2,13-14H,(H3,10,11,12).
What are the key properties of (2-amino-6-fluoro-1H-benzimidazol-4-yl)oxyboronic acid?
(2-amino-6-fluoro-1H-benzimidazol-4-yl)oxyboronic acid has a molecular weight of 210.96 g/mol, XLogP of -0.37, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-fluoro-1H-benzimidazol-4-yl)oxyboronic acid is sourced from PubChem (CID 153409440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).