1-(trifluoromethoxy)-4-{[4-(trifluoromethoxy)phenyl]methyl}benzene

• ChemBase ID: 96761
• Molecular Formular: C15H10F6O2
• Molecular Mass: 336.2291192
• Monoisotopic Mass: 336.05849888
• SMILES: O(c1ccc(cc1)Cc1ccc(cc1)OC(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)Cc1ccc(cc1)OC(F)(F)F)(F)F
• InChI: InChI=1S/C15H10F6O2/c16-14(17,18)22-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)23-15(19,20)21/h1-8H,9H2
• InChIKey: JAVPIXBBOHUETK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trifluoromethoxy)-4-{[4-(trifluoromethoxy)phenyl]methyl}benzene
• IUPAC Traditional name: 1-(trifluoromethoxy)-4-{[4-(trifluoromethoxy)phenyl]methyl}benzene
• Synonyms: 1-(trifluoromethoxy)-4-[4-(trifluoromethoxy)benzyl]benzene

Database IDs

• MDL Number: MFCD00177745
• PubChem SID: 162083410
• PubChem CID: 2782051

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.927263
• LogD (pH = 7.4): 6.927263
• Log P: 6.927263
• Molar Refractivity: 61.9358 cm^3
• Polarizability: 25.591276 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false