[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanamine

• ChemBase ID: 807208
• Molecular Formular: C9H11F3N2O
• Molecular Mass: 220.1916496
• Monoisotopic Mass: 220.08234764
• SMILES: NCc1nccc(c1C)OCC(F)(F)F
• Canonical SMILES: NCc1nccc(c1C)OCC(F)(F)F
• InChI: InChI=1S/C9H11F3N2O/c1-6-7(4-13)14-3-2-8(6)15-5-9(10,11)12/h2-3H,4-5,13H2,1H3
• InChIKey: SAXOVUZQQCWTQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanamine
• IUPAC Traditional name: [3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanamine
• Synonyms: C-[3-METHYL-4-(2,2,2-TRIFLUORO-ETHOXY)-PYRIDIN-2-YL]-METHYLAMINE

CALCULATED PROPERTIES

• Acid pKa: 19.85847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4230654
• LogD (pH = 7.4): 0.19883464
• Log P: 1.2736601
• Molar Refractivity: 48.8068 cm^3
• Polarizability: 18.303694 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%