3,3,3-trifluoro-2-(pyridin-4-yloxy)propan-1-amine

• ChemBase ID: 808845
• Molecular Formular: C8H9F3N2O
• Molecular Mass: 206.1650696
• Monoisotopic Mass: 206.06669758
• SMILES: NCC(C(F)(F)F)Oc1ccncc1
• Canonical SMILES: NCC(C(F)(F)F)Oc1ccncc1
• InChI: InChI=1S/C8H9F3N2O/c9-8(10,11)7(5-12)14-6-1-3-13-4-2-6/h1-4,7H,5,12H2
• InChIKey: KUCFYXHJNDEMLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-(pyridin-4-yloxy)propan-1-amine
• IUPAC Traditional name: 3,3,3-trifluoro-2-(pyridin-4-yloxy)propan-1-amine
• Synonyms: 3,3,3-TRIFLUORO-2-(PYRIDIN-4-YLOXY)-PROPYLAMINE

CALCULATED PROPERTIES

• Acid pKa: 18.869175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7802684
• LogD (pH = 7.4): -0.84932435
• Log P: 0.8157816
• Molar Refractivity: 43.4344 cm^3
• Polarizability: 16.580097 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%