[3,5-bis(trifluoromethyl)phenyl][4-(trifluoromethoxy)phenyl]methanone

• ChemBase ID: 96483
• Molecular Formular: C16H7F9O2
• Molecular Mass: 402.2112088
• Monoisotopic Mass: 402.03023344
• SMILES: O(c1ccc(cc1)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C16H7F9O2/c17-14(18,19)10-5-9(6-11(7-10)15(20,21)22)13(26)8-1-3-12(4-2-8)27-16(23,24)25/h1-7H
• InChIKey: FZZLGZXGXJBXQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,5-bis(trifluoromethyl)phenyl][4-(trifluoromethoxy)phenyl]methanone
• IUPAC Traditional name: [3,5-bis(trifluoromethyl)phenyl][4-(trifluoromethoxy)phenyl]methanone
• Synonyms: [3,5-di(trifluoromethyl)phenyl][4-(trifluoromethoxy)phenyl]methanone

Database IDs

• MDL Number: MFCD00179478
• PubChem SID: 162083132
• PubChem CID: 2781583

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.619407
• LogD (pH = 7.4): 6.619407
• Log P: 6.619407
• Molar Refractivity: 71.6512 cm^3
• Polarizability: 26.866068 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false