methyl 2-(bromomethyl)-6-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 800681
• Molecular Formular: C9H7BrF3NO2
• Molecular Mass: 298.0565896
• Monoisotopic Mass: 296.96122513
• SMILES: O(C(=O)c1ccc(nc1CBr)C(F)(F)F)C
• Canonical SMILES: BrCc1nc(ccc1C(=O)OC)C(F)(F)F
• InChI: InChI=1S/C9H7BrF3NO2/c1-16-8(15)5-2-3-7(9(11,12)13)14-6(5)4-10/h2-3H,4H2,1H3
• InChIKey: HDKHSVZBZFIBLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(bromomethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(bromomethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: METHYL 2-(BROMOMETHYL)-6-(TRIFLUOROMETHYL)NICOTINATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8769584
• LogD (pH = 7.4): 2.8769584
• Log P: 2.8769584
• Molar Refractivity: 53.8563 cm^3
• Polarizability: 20.134178 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%