1-bromo-2-methoxy-4-(trifluoromethoxy)benzene

• ChemBase ID: 94296
• Molecular Formular: C8H6BrF3O2
• Molecular Mass: 271.0312496
• Monoisotopic Mass: 269.95032609
• SMILES: Brc1c(cc(cc1)OC(F)(F)F)OC
• Canonical SMILES: COc1cc(ccc1Br)OC(F)(F)F
• InChI: InChI=1S/C8H6BrF3O2/c1-13-7-4-5(2-3-6(7)9)14-8(10,11)12/h2-4H,1H3
• InChIKey: XUQRLMCZVKFXFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-methoxy-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-bromo-2-methoxy-4-(trifluoromethoxy)benzene
• Synonyms: 2-Methoxy-4-(trifluoromethoxy)bromobenzene

Database IDs

• MDL Number: MFCD08458014
• PubChem SID: 162080950
• PubChem CID: 26985113

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0154386
• LogD (pH = 7.4): 4.0154386
• Log P: 4.0154386
• Molar Refractivity: 43.2143 cm^3
• Polarizability: 18.028162 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true