2-bromo-6-methyl-4-(trifluoromethoxy)aniline

• ChemBase ID: 93883
• Molecular Formular: C8H7BrF3NO
• Molecular Mass: 270.0464896
• Monoisotopic Mass: 268.96631051
• SMILES: Nc1c(cc(cc1Br)OC(F)(F)F)C
• Canonical SMILES: Cc1cc(cc(c1N)Br)OC(F)(F)F
• InChI: InChI=1S/C8H7BrF3NO/c1-4-2-5(14-8(10,11)12)3-6(9)7(4)13/h2-3H,13H2,1H3
• InChIKey: OGRXIDYCCDPMCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-methyl-4-(trifluoromethoxy)aniline
• IUPAC Traditional name: 2-bromo-6-methyl-4-(trifluoromethoxy)aniline
• Synonyms: 2-amino-3-bromo-5(trifluoromethoxy)toluene

Database IDs

• MDL Number: MFCD07368728
• PubChem SID: 162080538
• PubChem CID: 2783315

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.856143
• LogD (pH = 7.4): 3.857587
• Log P: 3.8576055
• Molar Refractivity: 46.4927 cm^3
• Polarizability: 18.342213 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant