1-(bromomethyl)-3-(trifluoromethyl)(1,2,3,4,5,6-13C6)benzene

• ChemBase ID: 179089
• Molecular Formular: C8H6BrF3
• Molecular Mass: 244.98837863
• Monoisotopic Mass: 243.98062588
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13c]1C(F)(F)F)CBr
• Canonical SMILES: BrC[13c]1[13cH][13cH][13cH][13c]([13cH]1)C(F)(F)F
• InChI: InChI=1S/C8H6BrF3/c9-5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2/i1+1,2+1,3+1,4+1,6+1,7+1
• InChIKey: MYYYZNVAUZVXBO-ZFJHNFROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-(trifluoromethyl)(1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: 1-(bromomethyl)-3-(trifluoromethyl)(1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: 1-(Bromomethyl)-3-(trifluoromethyl)benzene-13C6; α'-Bromo-α,α,α-trifluoro-m-xylene-13C6; 3-(Bromomethyl)-1-(trifluoromethyl)benzene-13C6; 3-(Bromomethyl)benzotrifluoride-13C6; 3-(Trifluoromethyl)benzyl Bromide-13C6; m-(Trifluoromethyl)benzyl Bromide-13C6; 3-(Trifluoromethyl)benzyl-13C6 Bromide

Database IDs

• PubChem SID: 164234999
• PubChem CID: 71752762

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6238317
• LogD (pH = 7.4): 3.6238317
• Log P: 3.6238317
• Molar Refractivity: 44.8821 cm^3
• Polarizability: 16.32559 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T791192

Labelled 3-(Trifluoromethyl)benzyl bromide (T791190). Used in the preparation of 1-benzylazetidine-3-carboxylic acid derivatives as agonists and antagonists of the S1P5 receptor.

REFERENCES

• Fujiwara., et al.: J. Biol. Chem., 282, 2374 (2007)