3,3,3-trifluoro-2-[(6-methylpyridin-3-yl)oxy]propan-1-amine

• ChemBase ID: 808846
• Molecular Formular: C9H11F3N2O
• Molecular Mass: 220.1916496
• Monoisotopic Mass: 220.08234764
• SMILES: NCC(C(F)(F)F)Oc1cnc(cc1)C
• Canonical SMILES: NCC(C(F)(F)F)Oc1ccc(nc1)C
• InChI: InChI=1S/C9H11F3N2O/c1-6-2-3-7(5-14-6)15-8(4-13)9(10,11)12/h2-3,5,8H,4,13H2,1H3
• InChIKey: BDDCDSWKNMYDFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-[(6-methylpyridin-3-yl)oxy]propan-1-amine
• IUPAC Traditional name: 3,3,3-trifluoro-2-[(6-methylpyridin-3-yl)oxy]propan-1-amine
• Synonyms: 3,3,3-TRIFLUORO-2-(6-METHYL-PYRIDIN-3-YLOXY)-PROPYLAMINE

CALCULATED PROPERTIES

• Acid pKa: 18.867884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1690235
• LogD (pH = 7.4): -0.68603784
• Log P: 0.9471518
• Molar Refractivity: 48.0259 cm^3
• Polarizability: 18.308397 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%