(6-fluoro-1-propan-2-ylbenzimidazol-5-yl)boronic acid

C10H12BFN2O2 — CID 75485922

IUPAC(6-fluoro-1-propan-2-ylbenzimidazol-5-yl)boronic acid
SMILESCC(C)n1cnc2cc(B(O)O)c(F)cc21
InChIInChI=1S/C10H12BFN2O2/c1-6(2)14-5-13-9-3-7(11(15)16)8(12)4-10(9)14/h3-6,15-16H,1-2H3
InChIKeyCGALXPVLXPSQGC-UHFFFAOYSA-N
MW222.03 g/mol
LogP0.44
Rot. Bonds2

About (6-fluoro-1-propan-2-ylbenzimidazol-5-yl)boronic acid

(6-fluoro-1-propan-2-ylbenzimidazol-5-yl)boronic acid (PubChem CID 75485922) has the molecular formula C10H12BFN2O2 and a molecular weight of 222.03 g/mol. Its IUPAC name is (6-fluoro-1-propan-2-ylbenzimidazol-5-yl)boronic acid.

Molecular Properties

Compound Name(6-fluoro-1-propan-2-ylbenzimidazol-5-yl)boronic acid
PubChem CID75485922
Molecular FormulaC10H12BFN2O2
Molecular Weight222.03 g/mol
Exact Mass222.10
IUPAC Name(6-fluoro-1-propan-2-ylbenzimidazol-5-yl)boronic acid
SMILESCC(C)n1cnc2cc(B(O)O)c(F)cc21
InChIInChI=1S/C10H12BFN2O2/c1-6(2)14-5-13-9-3-7(11(15)16)8(12)4-10(9)14/h3-6,15-16H,1-2H3
InChIKeyCGALXPVLXPSQGC-UHFFFAOYSA-N
XLogP0.44
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.03
LogP ≤ 50.44
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-fluoro-1-propan-2-ylbenzimidazol-5-yl)boronic acid?
The IUPAC name of (6-fluoro-1-propan-2-ylbenzimidazol-5-yl)boronic acid (CID 75485922) is (6-fluoro-1-propan-2-ylbenzimidazol-5-yl)boronic acid.
What is the SMILES notation for (6-fluoro-1-propan-2-ylbenzimidazol-5-yl)boronic acid?
The canonical SMILES for (6-fluoro-1-propan-2-ylbenzimidazol-5-yl)boronic acid is CC(C)n1cnc2cc(B(O)O)c(F)cc21.
What is the InChIKey of (6-fluoro-1-propan-2-ylbenzimidazol-5-yl)boronic acid?
The InChIKey is CGALXPVLXPSQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BFN2O2/c1-6(2)14-5-13-9-3-7(11(15)16)8(12)4-10(9)14/h3-6,15-16H,1-2H3.
What are the key properties of (6-fluoro-1-propan-2-ylbenzimidazol-5-yl)boronic acid?
(6-fluoro-1-propan-2-ylbenzimidazol-5-yl)boronic acid has a molecular weight of 222.03 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-1-propan-2-ylbenzimidazol-5-yl)boronic acid is sourced from PubChem (CID 75485922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).