(6,7-difluoro-1,2-dimethylbenzimidazol-5-yl)boronic acid

C9H9BF2N2O2 — CID 75485978

IUPAC(6,7-difluoro-1,2-dimethylbenzimidazol-5-yl)boronic acid
SMILESCc1nc2cc(B(O)O)c(F)c(F)c2n1C
InChIInChI=1S/C9H9BF2N2O2/c1-4-13-6-3-5(10(15)16)7(11)8(12)9(6)14(4)2/h3,15-16H,1-2H3
InChIKeyOAIVUKCPQRRAEI-UHFFFAOYSA-N
MW225.99 g/mol
LogP-0.16
Rot. Bonds1

About (6,7-difluoro-1,2-dimethylbenzimidazol-5-yl)boronic acid

(6,7-difluoro-1,2-dimethylbenzimidazol-5-yl)boronic acid (PubChem CID 75485978) has the molecular formula C9H9BF2N2O2 and a molecular weight of 225.99 g/mol. Its IUPAC name is (6,7-difluoro-1,2-dimethylbenzimidazol-5-yl)boronic acid.

Molecular Properties

Compound Name(6,7-difluoro-1,2-dimethylbenzimidazol-5-yl)boronic acid
PubChem CID75485978
Molecular FormulaC9H9BF2N2O2
Molecular Weight225.99 g/mol
Exact Mass226.07
IUPAC Name(6,7-difluoro-1,2-dimethylbenzimidazol-5-yl)boronic acid
SMILESCc1nc2cc(B(O)O)c(F)c(F)c2n1C
InChIInChI=1S/C9H9BF2N2O2/c1-4-13-6-3-5(10(15)16)7(11)8(12)9(6)14(4)2/h3,15-16H,1-2H3
InChIKeyOAIVUKCPQRRAEI-UHFFFAOYSA-N
XLogP-0.16
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.99
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (6,7-difluoro-1,2-dimethylbenzimidazol-5-yl)boronic acid?
The IUPAC name of (6,7-difluoro-1,2-dimethylbenzimidazol-5-yl)boronic acid (CID 75485978) is (6,7-difluoro-1,2-dimethylbenzimidazol-5-yl)boronic acid.
What is the SMILES notation for (6,7-difluoro-1,2-dimethylbenzimidazol-5-yl)boronic acid?
The canonical SMILES for (6,7-difluoro-1,2-dimethylbenzimidazol-5-yl)boronic acid is Cc1nc2cc(B(O)O)c(F)c(F)c2n1C.
What is the InChIKey of (6,7-difluoro-1,2-dimethylbenzimidazol-5-yl)boronic acid?
The InChIKey is OAIVUKCPQRRAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BF2N2O2/c1-4-13-6-3-5(10(15)16)7(11)8(12)9(6)14(4)2/h3,15-16H,1-2H3.
What are the key properties of (6,7-difluoro-1,2-dimethylbenzimidazol-5-yl)boronic acid?
(6,7-difluoro-1,2-dimethylbenzimidazol-5-yl)boronic acid has a molecular weight of 225.99 g/mol, XLogP of -0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-difluoro-1,2-dimethylbenzimidazol-5-yl)boronic acid is sourced from PubChem (CID 75485978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).