1-[2-methoxy-5-(trifluoromethyl)pyridin-3-yl]ethan-1-amine

• ChemBase ID: 803051
• Molecular Formular: C9H11F3N2O
• Molecular Mass: 220.1916496
• Monoisotopic Mass: 220.08234764
• SMILES: NC(C)c1c(ncc(c1)C(F)(F)F)OC
• Canonical SMILES: COc1ncc(cc1C(N)C)C(F)(F)F
• InChI: InChI=1S/C9H11F3N2O/c1-5(13)7-3-6(9(10,11)12)4-14-8(7)15-2/h3-5H,13H2,1-2H3
• InChIKey: FXESPSURMBYAFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-5-(trifluoromethyl)pyridin-3-yl]ethan-1-amine
• IUPAC Traditional name: 1-[2-methoxy-5-(trifluoromethyl)pyridin-3-yl]ethanamine
• Synonyms: 1-(2-METHOXY-5-TRIFLUOROMETHYL-PYRIDIN-3-YL)-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.21625
• LogD (pH = 7.4): 0.24893193
• Log P: 1.6125516
• Molar Refractivity: 49.5437 cm^3
• Polarizability: 18.360697 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%