1-fluoro-4-[1,1,2,2-tetrafluoro-2-(4-fluorophenyl)ethyl]benzene

• ChemBase ID: 94701
• Molecular Formular: C14H8F6
• Molecular Mass: 290.2037392
• Monoisotopic Mass: 290.05301958
• SMILES: Fc1ccc(cc1)C(C(c1ccc(cc1)F)(F)F)(F)F
• Canonical SMILES: FC(C(c1ccc(cc1)F)(F)F)(c1ccc(cc1)F)F
• InChI: InChI=1S/C14H8F6/c15-11-5-1-9(2-6-11)13(17,18)14(19,20)10-3-7-12(16)8-4-10/h1-8H
• InChIKey: OCIWSXHEGSCIOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-[1,1,2,2-tetrafluoro-2-(4-fluorophenyl)ethyl]benzene
• IUPAC Traditional name: 1-fluoro-4-[1,1,2,2-tetrafluoro-2-(4-fluorophenyl)ethyl]benzene
• Synonyms: 1,2-Bis(4-fluorophenyl)-1,1,2,2-tetrafluoroethane 98%

Database IDs

• CAS Number: 4100-99-6
• MDL Number: MFCD01631642
• PubChem SID: 162081355
• PubChem CID: 11173788

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.3071604
• LogD (pH = 7.4): 5.3071604
• Log P: 5.3071604
• Molar Refractivity: 60.963 cm^3
• Polarizability: 22.218176 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 96-97°C

Safety Information

• Storage Warning: Irritant