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

• ChemBase ID: 180317
• Molecular Formular: C8H5F5O
• Molecular Mass: 212.116716
• Monoisotopic Mass: 212.02605588
• SMILES: C(c1ccc(cc1)OC(F)F)(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)C(F)(F)F)F
• InChI: InChI=1S/C8H5F5O/c9-7(10)14-6-3-1-5(2-4-6)8(11,12)13/h1-4,7H
• InChIKey: GGJMJSMVLPNFGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethoxy)-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(difluoromethoxy)-4-(trifluoromethyl)benzene
• Synonyms: 4-(difluoromethoxy)benzotrifluoride

Database IDs

• CAS Number: 156570-16-0
• PubChem SID: 164236227
• PubChem CID: 11042054

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6201813
• LogD (pH = 7.4): 3.6201813
• Log P: 3.6201813
• Molar Refractivity: 38.5038 cm^3
• Polarizability: 13.978182 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true