2,6-dibromo-4-(trifluoromethoxy)phenol

• ChemBase ID: 95313
• Molecular Formular: C7H3Br2F3O2
• Molecular Mass: 335.9007296
• Monoisotopic Mass: 333.845188
• SMILES: Oc1c(cc(cc1Br)OC(F)(F)F)Br
• Canonical SMILES: FC(Oc1cc(Br)c(c(c1)Br)O)(F)F
• InChI: InChI=1S/C7H3Br2F3O2/c8-4-1-3(14-7(10,11)12)2-5(9)6(4)13/h1-2,13H
• InChIKey: ASLQYTWSSMJOND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-(trifluoromethoxy)phenol
• IUPAC Traditional name: 2,6-dibromo-4-(trifluoromethoxy)phenol
• Synonyms: 2,6-Dibromo-4-(trifluoromethoxy)phenol

Database IDs

• MDL Number: MFCD08059524
• PubChem SID: 162081963
• PubChem CID: 26985578

CALCULATED PROPERTIES

• Acid pKa: 6.8827662
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6208057
• LogD (pH = 7.4): 4.016437
• Log P: 4.6382976
• Molar Refractivity: 46.3548 cm^3
• Polarizability: 19.499094 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true