3-bromo-5-fluoro-2-(2-fluoroethoxy)aniline

C8H8BrF2NO — CID 80698590

IUPAC3-bromo-5-fluoro-2-(2-fluoroethoxy)aniline
SMILESNc1cc(F)cc(Br)c1OCCF
InChIInChI=1S/C8H8BrF2NO/c9-6-3-5(11)4-7(12)8(6)13-2-1-10/h3-4H,1-2,12H2
InChIKeyZZKKKQKZZZDJHX-UHFFFAOYSA-N
MW252.06 g/mol
LogP2.52
Rot. Bonds3

About 3-bromo-5-fluoro-2-(2-fluoroethoxy)aniline

3-bromo-5-fluoro-2-(2-fluoroethoxy)aniline (PubChem CID 80698590) has the molecular formula C8H8BrF2NO and a molecular weight of 252.06 g/mol. Its IUPAC name is 3-bromo-5-fluoro-2-(2-fluoroethoxy)aniline.

Molecular Properties

Compound Name3-bromo-5-fluoro-2-(2-fluoroethoxy)aniline
PubChem CID80698590
Molecular FormulaC8H8BrF2NO
Molecular Weight252.06 g/mol
Exact Mass250.98
IUPAC Name3-bromo-5-fluoro-2-(2-fluoroethoxy)aniline
SMILESNc1cc(F)cc(Br)c1OCCF
InChIInChI=1S/C8H8BrF2NO/c9-6-3-5(11)4-7(12)8(6)13-2-1-10/h3-4H,1-2,12H2
InChIKeyZZKKKQKZZZDJHX-UHFFFAOYSA-N
XLogP2.52
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.06
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-5-fluoro-2-(2-fluoroethoxy)aniline 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-5-fluoro-2-(2-fluoroethoxy)aniline?
The IUPAC name of 3-bromo-5-fluoro-2-(2-fluoroethoxy)aniline (CID 80698590) is 3-bromo-5-fluoro-2-(2-fluoroethoxy)aniline.
What is the SMILES notation for 3-bromo-5-fluoro-2-(2-fluoroethoxy)aniline?
The canonical SMILES for 3-bromo-5-fluoro-2-(2-fluoroethoxy)aniline is Nc1cc(F)cc(Br)c1OCCF.
What is the InChIKey of 3-bromo-5-fluoro-2-(2-fluoroethoxy)aniline?
The InChIKey is ZZKKKQKZZZDJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF2NO/c9-6-3-5(11)4-7(12)8(6)13-2-1-10/h3-4H,1-2,12H2.
What are the key properties of 3-bromo-5-fluoro-2-(2-fluoroethoxy)aniline?
3-bromo-5-fluoro-2-(2-fluoroethoxy)aniline has a molecular weight of 252.06 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-2-(2-fluoroethoxy)aniline is sourced from PubChem (CID 80698590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).