5-(bromomethyl)-2-(trifluoromethyl)pyridine

• ChemBase ID: 100320
• Molecular Formular: C7H5BrF3N
• Molecular Mass: 240.0205096
• Monoisotopic Mass: 238.95574583
• SMILES: n1c(ccc(c1)CBr)C(F)(F)F
• Canonical SMILES: BrCc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C7H5BrF3N/c8-3-5-1-2-6(12-4-5)7(9,10)11/h1-2,4H,3H2
• InChIKey: IRQUWHXXVJARBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 5-(bromomethyl)-2-(trifluoromethyl)pyridine
• Synonyms: 5-(Bromomethyl)-2-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 108274-33-5
• MDL Number: MFCD10697684
• PubChem SID: 162086525
• PubChem CID: 14405125

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7919896
• LogD (pH = 7.4): 2.7920094
• Log P: 2.7920096
• Molar Refractivity: 42.3532 cm^3
• Polarizability: 15.595641 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-38°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - B685830

Used in the preparation of aryl piperidines and piperazines as inducers of LDL-receptor expression.

REFERENCES

• Cascio, G., et al.: J. Med. Chem., 28, 815 (1985)
• Murray, P., et al.: Bioorg. Med. Chem. Lett., 5, 219 (1985)