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

• ChemBase ID: 289638
• Molecular Formular: C7H5BrF3N
• Molecular Mass: 240.0205096
• Monoisotopic Mass: 238.95574583
• SMILES: FC(c1cnc(CBr)cc1)(F)F
• Canonical SMILES: BrCc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C7H5BrF3N/c8-3-6-2-1-5(4-12-6)7(9,10)11/h1-2,4H,3H2
• InChIKey: UMXIAVUQROUXKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1000773-62-5
• PubChem SID: 180675169
• PubChem CID: 21441094

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4852772
• LogD (pH = 7.4): 2.4876013
• Log P: 2.487631
• Molar Refractivity: 42.203 cm^3
• Polarizability: 15.594032 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%