2-(bromomethyl)-3-(trifluoromethyl)pyridine

• ChemBase ID: 180336
• Molecular Formular: C7H5BrF3N
• Molecular Mass: 240.0205096
• Monoisotopic Mass: 238.95574583
• SMILES: c1(c(cccn1)C(F)(F)F)CBr
• Canonical SMILES: BrCc1ncccc1C(F)(F)F
• InChI: InChI=1S/C7H5BrF3N/c8-4-6-5(7(9,10)11)2-1-3-12-6/h1-3H,4H2
• InChIKey: UOMAJSOXDNTBRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-3-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-(bromomethyl)-3-(trifluoromethyl)pyridine
• Synonyms: 2-Bromomethyl-3-trifluoromethyl-pyridine

Database IDs

• CAS Number: 780802-57-5
• PubChem SID: 164236246
• PubChem CID: 54776298

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.485115
• LogD (pH = 7.4): 2.4875994
• Log P: 2.487631
• Molar Refractivity: 42.203 cm^3
• Polarizability: 15.594019 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true