2,2,2-trifluoro-1-(4-methoxypyridin-3-yl)ethan-1-amine

• ChemBase ID: 815104
• Molecular Formular: C8H9F3N2O
• Molecular Mass: 206.1650696
• Monoisotopic Mass: 206.06669758
• SMILES: C(C(F)(F)F)(N)c1cnccc1OC
• Canonical SMILES: COc1ccncc1C(C(F)(F)F)N
• InChI: InChI=1S/C8H9F3N2O/c1-14-6-2-3-13-4-5(6)7(12)8(9,10)11/h2-4,7H,12H2,1H3
• InChIKey: MWDSSKPOOJIPAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(4-methoxypyridin-3-yl)ethan-1-amine
• IUPAC Traditional name: 2,2,2-trifluoro-1-(4-methoxypyridin-3-yl)ethanamine
• Synonyms: 2,2,2-trifluoro-1-(4-methoxypyridin-3-yl)ethanamine

Database IDs

• CAS Number: 1060805-34-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5709164
• LogD (pH = 7.4): 0.7358925
• Log P: 0.73853385
• Molar Refractivity: 43.958 cm^3
• Polarizability: 16.575348 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%