methyl 3-(bromomethyl)-5-(trifluoromethyl)pyridine-2-carboxylate

• ChemBase ID: 800697
• Molecular Formular: C9H7BrF3NO2
• Molecular Mass: 298.0565896
• Monoisotopic Mass: 296.96122513
• SMILES: n1c(c(cc(c1)C(F)(F)F)CBr)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc(cc1CBr)C(F)(F)F
• InChI: InChI=1S/C9H7BrF3NO2/c1-16-8(15)7-5(3-10)2-6(4-14-7)9(11,12)13/h2,4H,3H2,1H3
• InChIKey: BLYKADKOIMJBIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(bromomethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(bromomethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
• Synonyms: METHYL 3-(BROMOMETHYL)-5-(TRIFLUOROMETHYL)PYRIDINE-2-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5954773
• LogD (pH = 7.4): 2.5954864
• Log P: 2.5954864
• Molar Refractivity: 54.3785 cm^3
• Polarizability: 20.13495 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%