1-{1,1,2,2-tetrafluoro-2-[3-(trifluoromethyl)phenyl]ethyl}-3-(trifluoromethyl)benzene

• ChemBase ID: 99612
• Molecular Formular: C16H8F10
• Molecular Mass: 390.218752
• Monoisotopic Mass: 390.04663246
• SMILES: FC(c1cccc(c1)C(C(c1cc(ccc1)C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(c1cccc(c1)C(F)(F)F)(F)F)(c1cccc(c1)C(F)(F)F)F
• InChI: InChI=1S/C16H8F10/c17-13(18,9-3-1-5-11(7-9)15(21,22)23)14(19,20)10-4-2-6-12(8-10)16(24,25)26/h1-8H
• InChIKey: FZXKHINLRQLJNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,1,2,2-tetrafluoro-2-[3-(trifluoromethyl)phenyl]ethyl}-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-{1,1,2,2-tetrafluoro-2-[3-(trifluoromethyl)phenyl]ethyl}-3-(trifluoromethyl)benzene
• Synonyms: 1,1'-(1,1,2,2-Tetrafluoroethane-1,2-diyl)bis[3-(trifluoromethyl)benzene]; 1,2-Bis[3-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethane 97%

Database IDs

• CAS Number: 287172-67-2
• MDL Number: MFCD01631640
• PubChem SID: 162085875
• PubChem CID: 2773237

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.7774534
• LogD (pH = 7.4): 6.7774534
• Log P: 6.7774534
• Molar Refractivity: 72.4776 cm^3
• Polarizability: 25.675611 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 82-83°C

Safety Information

• Storage Warning: Irritant