4-bromo-1-(difluoromethoxy)-2-(trifluoromethyl)benzene

• ChemBase ID: 180353
• Molecular Formular: C8H4BrF5O
• Molecular Mass: 291.012776
• Monoisotopic Mass: 289.93656785
• SMILES: c1(c(cc(cc1)Br)C(F)(F)F)OC(F)F
• Canonical SMILES: FC(Oc1ccc(cc1C(F)(F)F)Br)F
• InChI: InChI=1S/C8H4BrF5O/c9-4-1-2-6(15-7(10)11)5(3-4)8(12,13)14/h1-3,7H
• InChIKey: HMDJQWJMAUEHFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(difluoromethoxy)-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-bromo-1-(difluoromethoxy)-2-(trifluoromethyl)benzene
• Synonyms: 4-Bromo-1-difluoromethoxy-2-trifluoromethyl-benzene

Database IDs

• CAS Number: 954236-13-6
• PubChem SID: 164236263
• PubChem CID: 45158716

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.388934
• LogD (pH = 7.4): 4.388934
• Log P: 4.388934
• Molar Refractivity: 46.1266 cm^3
• Polarizability: 17.241936 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true