4-bromo-5-ethenyl-2-fluorobenzonitrile

C9H5BrFN — CID 170902724

IUPAC4-bromo-5-ethenyl-2-fluorobenzonitrile
SMILESC=Cc1cc(C#N)c(F)cc1Br
InChIInChI=1S/C9H5BrFN/c1-2-6-3-7(5-12)9(11)4-8(6)10/h2-4H,1H2
InChIKeyAJIZCOAWFGPNDX-UHFFFAOYSA-N
MW226.05 g/mol
LogP3.10
Rot. Bonds1

About 4-bromo-5-ethenyl-2-fluorobenzonitrile

4-bromo-5-ethenyl-2-fluorobenzonitrile (PubChem CID 170902724) has the molecular formula C9H5BrFN and a molecular weight of 226.05 g/mol. Its IUPAC name is 4-bromo-5-ethenyl-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-bromo-5-ethenyl-2-fluorobenzonitrile
PubChem CID170902724
Molecular FormulaC9H5BrFN
Molecular Weight226.05 g/mol
Exact Mass224.96
IUPAC Name4-bromo-5-ethenyl-2-fluorobenzonitrile
SMILESC=Cc1cc(C#N)c(F)cc1Br
InChIInChI=1S/C9H5BrFN/c1-2-6-3-7(5-12)9(11)4-8(6)10/h2-4H,1H2
InChIKeyAJIZCOAWFGPNDX-UHFFFAOYSA-N
XLogP3.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.05
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-bromo-5-ethenyl-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-bromo-5-ethenyl-2-fluorobenzonitrile?
The IUPAC name of 4-bromo-5-ethenyl-2-fluorobenzonitrile (CID 170902724) is 4-bromo-5-ethenyl-2-fluorobenzonitrile.
What is the SMILES notation for 4-bromo-5-ethenyl-2-fluorobenzonitrile?
The canonical SMILES for 4-bromo-5-ethenyl-2-fluorobenzonitrile is C=Cc1cc(C#N)c(F)cc1Br.
What is the InChIKey of 4-bromo-5-ethenyl-2-fluorobenzonitrile?
The InChIKey is AJIZCOAWFGPNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFN/c1-2-6-3-7(5-12)9(11)4-8(6)10/h2-4H,1H2.
What are the key properties of 4-bromo-5-ethenyl-2-fluorobenzonitrile?
4-bromo-5-ethenyl-2-fluorobenzonitrile has a molecular weight of 226.05 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-ethenyl-2-fluorobenzonitrile is sourced from PubChem (CID 170902724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).