3-bromo-4-fluoro-2-methoxyaniline

• ChemBase ID: 97737
• Molecular Formular: C7H7BrFNO
• Molecular Mass: 220.0389832
• Monoisotopic Mass: 218.96950407
• SMILES: Nc1c(c(c(cc1)F)Br)OC
• Canonical SMILES: COc1c(N)ccc(c1Br)F
• InChI: InChI=1S/C7H7BrFNO/c1-11-7-5(10)3-2-4(9)6(7)8/h2-3H,10H2,1H3
• InChIKey: STJSFBKAABBREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-fluoro-2-methoxyaniline
• IUPAC Traditional name: 3-bromo-4-fluoro-2-methoxyaniline
• Synonyms: 6-Amino-2-bromo-3-fluoroanisole; 3-Bromo-4-fluoro-2-methoxyaniline

Database IDs

• PubChem SID: 162104979
• PubChem CID: 53395660

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8960122
• LogD (pH = 7.4): 1.8980768
• Log P: 1.8981031
• Molar Refractivity: 45.0608 cm^3
• Polarizability: 16.70176 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic