methyl 5-(bromomethyl)-2-(trifluoromethyl)pyridine-4-carboxylate

• ChemBase ID: 800675
• Molecular Formular: C9H7BrF3NO2
• Molecular Mass: 298.0565896
• Monoisotopic Mass: 296.96122513
• SMILES: O(C(=O)c1cc(ncc1CBr)C(F)(F)F)C
• Canonical SMILES: COC(=O)c1cc(ncc1CBr)C(F)(F)F
• InChI: InChI=1S/C9H7BrF3NO2/c1-16-8(15)6-2-7(9(11,12)13)14-4-5(6)3-10/h2,4H,3H2,1H3
• InChIKey: RIQGEFHAESTLGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(bromomethyl)-2-(trifluoromethyl)pyridine-4-carboxylate
• IUPAC Traditional name: methyl 5-(bromomethyl)-2-(trifluoromethyl)pyridine-4-carboxylate
• Synonyms: METHYL 5-(BROMOMETHYL)-2-(TRIFLUOROMETHYL)ISONICOTINATE

Database IDs

• CAS Number: 1260671-91-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.795486
• LogD (pH = 7.4): 2.7954865
• Log P: 2.7954865
• Molar Refractivity: 54.3785 cm^3
• Polarizability: 20.132954 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%