2-bromo-1-chloro-3-ethenyl-4-fluorobenzene

C8H5BrClF — CID 122237486

IUPAC2-bromo-1-chloro-3-ethenyl-4-fluorobenzene
SMILESC=Cc1c(F)ccc(Cl)c1Br
InChIInChI=1S/C8H5BrClF/c1-2-5-7(11)4-3-6(10)8(5)9/h2-4H,1H2
InChIKeyIFIZNVGUBVKDPH-UHFFFAOYSA-N
MW235.48 g/mol
LogP3.88
Rot. Bonds1

About 2-bromo-1-chloro-3-ethenyl-4-fluorobenzene

2-bromo-1-chloro-3-ethenyl-4-fluorobenzene (PubChem CID 122237486) has the molecular formula C8H5BrClF and a molecular weight of 235.48 g/mol. Its IUPAC name is 2-bromo-1-chloro-3-ethenyl-4-fluorobenzene.

Molecular Properties

Compound Name2-bromo-1-chloro-3-ethenyl-4-fluorobenzene
PubChem CID122237486
Molecular FormulaC8H5BrClF
Molecular Weight235.48 g/mol
Exact Mass233.92
IUPAC Name2-bromo-1-chloro-3-ethenyl-4-fluorobenzene
SMILESC=Cc1c(F)ccc(Cl)c1Br
InChIInChI=1S/C8H5BrClF/c1-2-5-7(11)4-3-6(10)8(5)9/h2-4H,1H2
InChIKeyIFIZNVGUBVKDPH-UHFFFAOYSA-N
XLogP3.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.48
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-bromo-1-chloro-3-ethenyl-4-fluorobenzene 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 2-bromo-1-chloro-3-ethenyl-4-fluorobenzene?
The IUPAC name of 2-bromo-1-chloro-3-ethenyl-4-fluorobenzene (CID 122237486) is 2-bromo-1-chloro-3-ethenyl-4-fluorobenzene.
What is the SMILES notation for 2-bromo-1-chloro-3-ethenyl-4-fluorobenzene?
The canonical SMILES for 2-bromo-1-chloro-3-ethenyl-4-fluorobenzene is C=Cc1c(F)ccc(Cl)c1Br.
What is the InChIKey of 2-bromo-1-chloro-3-ethenyl-4-fluorobenzene?
The InChIKey is IFIZNVGUBVKDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClF/c1-2-5-7(11)4-3-6(10)8(5)9/h2-4H,1H2.
What are the key properties of 2-bromo-1-chloro-3-ethenyl-4-fluorobenzene?
2-bromo-1-chloro-3-ethenyl-4-fluorobenzene has a molecular weight of 235.48 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-chloro-3-ethenyl-4-fluorobenzene is sourced from PubChem (CID 122237486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).