3-bromo-4-chloro-2-ethenyl-5-fluoroaniline

C8H6BrClFN — CID 147706792

IUPAC3-bromo-4-chloro-2-ethenyl-5-fluoroaniline
SMILESC=Cc1c(N)cc(F)c(Cl)c1Br
InChIInChI=1S/C8H6BrClFN/c1-2-4-6(12)3-5(11)8(10)7(4)9/h2-3H,1,12H2
InChIKeyGTYGCMVEWOXYJD-UHFFFAOYSA-N
MW250.50 g/mol
LogP3.47
Rot. Bonds1

About 3-bromo-4-chloro-2-ethenyl-5-fluoroaniline

3-bromo-4-chloro-2-ethenyl-5-fluoroaniline (PubChem CID 147706792) has the molecular formula C8H6BrClFN and a molecular weight of 250.50 g/mol. Its IUPAC name is 3-bromo-4-chloro-2-ethenyl-5-fluoroaniline.

Molecular Properties

Compound Name3-bromo-4-chloro-2-ethenyl-5-fluoroaniline
PubChem CID147706792
Molecular FormulaC8H6BrClFN
Molecular Weight250.50 g/mol
Exact Mass248.94
IUPAC Name3-bromo-4-chloro-2-ethenyl-5-fluoroaniline
SMILESC=Cc1c(N)cc(F)c(Cl)c1Br
InChIInChI=1S/C8H6BrClFN/c1-2-4-6(12)3-5(11)8(10)7(4)9/h2-3H,1,12H2
InChIKeyGTYGCMVEWOXYJD-UHFFFAOYSA-N
XLogP3.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-bromo-4-chloro-2-ethenyl-5-fluoroaniline 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 3-bromo-4-chloro-2-ethenyl-5-fluoroaniline?
The IUPAC name of 3-bromo-4-chloro-2-ethenyl-5-fluoroaniline (CID 147706792) is 3-bromo-4-chloro-2-ethenyl-5-fluoroaniline.
What is the SMILES notation for 3-bromo-4-chloro-2-ethenyl-5-fluoroaniline?
The canonical SMILES for 3-bromo-4-chloro-2-ethenyl-5-fluoroaniline is C=Cc1c(N)cc(F)c(Cl)c1Br.
What is the InChIKey of 3-bromo-4-chloro-2-ethenyl-5-fluoroaniline?
The InChIKey is GTYGCMVEWOXYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClFN/c1-2-4-6(12)3-5(11)8(10)7(4)9/h2-3H,1,12H2.
What are the key properties of 3-bromo-4-chloro-2-ethenyl-5-fluoroaniline?
3-bromo-4-chloro-2-ethenyl-5-fluoroaniline has a molecular weight of 250.50 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-2-ethenyl-5-fluoroaniline is sourced from PubChem (CID 147706792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).