4-dimethylboranyl-2-fluorobenzonitrile

C9H9BFN — CID 159907992

IUPAC4-dimethylboranyl-2-fluorobenzonitrile
SMILESCB(C)c1ccc(C#N)c(F)c1
InChIInChI=1S/C9H9BFN/c1-10(2)8-4-3-7(6-12)9(11)5-8/h3-5H,1-2H3
InChIKeyNWUWIWQBAVDSKU-UHFFFAOYSA-N
MW160.99 g/mol
LogP1.66
Rot. Bonds1

About 4-dimethylboranyl-2-fluorobenzonitrile

4-dimethylboranyl-2-fluorobenzonitrile (PubChem CID 159907992) has the molecular formula C9H9BFN and a molecular weight of 160.99 g/mol. Its IUPAC name is 4-dimethylboranyl-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-dimethylboranyl-2-fluorobenzonitrile
PubChem CID159907992
Molecular FormulaC9H9BFN
Molecular Weight160.99 g/mol
Exact Mass161.08
IUPAC Name4-dimethylboranyl-2-fluorobenzonitrile
SMILESCB(C)c1ccc(C#N)c(F)c1
InChIInChI=1S/C9H9BFN/c1-10(2)8-4-3-7(6-12)9(11)5-8/h3-5H,1-2H3
InChIKeyNWUWIWQBAVDSKU-UHFFFAOYSA-N
XLogP1.66
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.99
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-dimethylboranyl-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-dimethylboranyl-2-fluorobenzonitrile?
The IUPAC name of 4-dimethylboranyl-2-fluorobenzonitrile (CID 159907992) is 4-dimethylboranyl-2-fluorobenzonitrile.
What is the SMILES notation for 4-dimethylboranyl-2-fluorobenzonitrile?
The canonical SMILES for 4-dimethylboranyl-2-fluorobenzonitrile is CB(C)c1ccc(C#N)c(F)c1.
What is the InChIKey of 4-dimethylboranyl-2-fluorobenzonitrile?
The InChIKey is NWUWIWQBAVDSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BFN/c1-10(2)8-4-3-7(6-12)9(11)5-8/h3-5H,1-2H3.
What are the key properties of 4-dimethylboranyl-2-fluorobenzonitrile?
4-dimethylboranyl-2-fluorobenzonitrile has a molecular weight of 160.99 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dimethylboranyl-2-fluorobenzonitrile is sourced from PubChem (CID 159907992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).