4-bromo-5-ethoxy-2-fluoroaniline

C8H9BrFNO — CID 13281429

IUPAC4-bromo-5-ethoxy-2-fluoroaniline
SMILESCCOc1cc(N)c(F)cc1Br
InChIInChI=1S/C8H9BrFNO/c1-2-12-8-4-7(11)6(10)3-5(8)9/h3-4H,2,11H2,1H3
InChIKeyRNCJZYXRZHUKQJ-UHFFFAOYSA-N
MW234.07 g/mol
LogP2.57
Rot. Bonds2

About 4-bromo-5-ethoxy-2-fluoroaniline

4-bromo-5-ethoxy-2-fluoroaniline (PubChem CID 13281429) has the molecular formula C8H9BrFNO and a molecular weight of 234.07 g/mol. Its IUPAC name is 4-bromo-5-ethoxy-2-fluoroaniline.

Molecular Properties

Compound Name4-bromo-5-ethoxy-2-fluoroaniline
PubChem CID13281429
Molecular FormulaC8H9BrFNO
Molecular Weight234.07 g/mol
Exact Mass232.99
IUPAC Name4-bromo-5-ethoxy-2-fluoroaniline
SMILESCCOc1cc(N)c(F)cc1Br
InChIInChI=1S/C8H9BrFNO/c1-2-12-8-4-7(11)6(10)3-5(8)9/h3-4H,2,11H2,1H3
InChIKeyRNCJZYXRZHUKQJ-UHFFFAOYSA-N
XLogP2.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.07
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-5-ethoxy-2-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 4-bromo-5-ethoxy-2-fluoroaniline?
The IUPAC name of 4-bromo-5-ethoxy-2-fluoroaniline (CID 13281429) is 4-bromo-5-ethoxy-2-fluoroaniline.
What is the SMILES notation for 4-bromo-5-ethoxy-2-fluoroaniline?
The canonical SMILES for 4-bromo-5-ethoxy-2-fluoroaniline is CCOc1cc(N)c(F)cc1Br.
What is the InChIKey of 4-bromo-5-ethoxy-2-fluoroaniline?
The InChIKey is RNCJZYXRZHUKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrFNO/c1-2-12-8-4-7(11)6(10)3-5(8)9/h3-4H,2,11H2,1H3.
What are the key properties of 4-bromo-5-ethoxy-2-fluoroaniline?
4-bromo-5-ethoxy-2-fluoroaniline has a molecular weight of 234.07 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-ethoxy-2-fluoroaniline is sourced from PubChem (CID 13281429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).