1-(trifluoromethyl)-4-{2-[4-(trifluoromethyl)phenyl]ethyl}benzene

• ChemBase ID: 94747
• Molecular Formular: C16H12F6
• Molecular Mass: 318.2568992
• Monoisotopic Mass: 318.0843197
• SMILES: FC(c1ccc(cc1)CCc1ccc(cc1)C(F)(F)F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)CCc1ccc(cc1)C(F)(F)F)(F)F
• InChI: InChI=1S/C16H12F6/c17-15(18,19)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(20,21)22/h3-10H,1-2H2
• InChIKey: IYZPYFZTNNKHLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trifluoromethyl)-4-{2-[4-(trifluoromethyl)phenyl]ethyl}benzene
• IUPAC Traditional name: 1-(trifluoromethyl)-4-{2-[4-(trifluoromethyl)phenyl]ethyl}benzene
• Synonyms: 1,2-[Bis-(4-trifluoromethyl)phenyl]ethane 97%

Database IDs

• CAS Number: 42134-71-4
• MDL Number: MFCD04972683
• PubChem SID: 162081401
• PubChem CID: 11186199

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.2653055
• LogD (pH = 7.4): 6.2653055
• Log P: 6.2653055
• Molar Refractivity: 72.3436 cm^3
• Polarizability: 25.723166 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant