(4-bromo-1,1,1-trifluoro-2-phenylbutan-2-yl)benzene

• ChemBase ID: 29825
• Molecular Formular: C16H14BrF3
• Molecular Mass: 343.1815696
• Monoisotopic Mass: 342.02309711
• SMILES: C(c1ccccc1)(c1ccccc1)(C(F)(F)F)CCBr
• Canonical SMILES: BrCCC(C(F)(F)F)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H14BrF3/c17-12-11-15(16(18,19)20,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2
• InChIKey: FKVYBVCCNZHWCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-1,1,1-trifluoro-2-phenylbutan-2-yl)benzene
• IUPAC Traditional name: (4-bromo-1,1,1-trifluoro-2-phenylbutan-2-yl)benzene
• Synonyms: 1,1'-(4-Bromo-1,1,1-trifluorobutane-2,2-diyl)-dibenzene

Database IDs

• MDL Number: MFCD11100555
• PubChem SID: 160993132
• PubChem CID: 45790471

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5645103
• LogD (pH = 7.4): 5.5645103
• Log P: 5.5645103
• Molar Refractivity: 88.81 cm^3
• Polarizability: 29.116093 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%