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

• ChemBase ID: 814785
• Molecular Formular: C8H9F3N2O
• Molecular Mass: 206.1650696
• Monoisotopic Mass: 206.06669758
• SMILES: C(C(F)(F)F)(N)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(C(F)(F)F)N
• InChI: InChI=1S/C8H9F3N2O/c1-14-6-4-5(2-3-13-6)7(12)8(9,10)11/h2-4,7H,12H2,1H3
• InChIKey: DTZHBOKZBJARPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060807-24-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2775298
• LogD (pH = 7.4): 1.3322473
• Log P: 1.3329914
• Molar Refractivity: 44.2715 cm^3
• Polarizability: 16.580307 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%