6-(trifluoromethoxy)pyridin-3-amine

• ChemBase ID: 807161
• Molecular Formular: C6H5F3N2O
• Molecular Mass: 178.1119096
• Monoisotopic Mass: 178.03539745
• SMILES: Nc1cnc(cc1)OC(F)(F)F
• Canonical SMILES: Nc1ccc(nc1)OC(F)(F)F
• InChI: InChI=1S/C6H5F3N2O/c7-6(8,9)12-5-2-1-4(10)3-11-5/h1-3H,10H2
• InChIKey: HYBWXJYCVPLEPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethoxy)pyridin-3-amine
• IUPAC Traditional name: 6-(trifluoromethoxy)pyridin-3-amine
• Synonyms: 6-TRIFLUOROMETHOXY-PYRIDIN-3-YLAMINE

Database IDs

• CAS Number: 135900-33-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.951973
• LogD (pH = 7.4): 1.9522135
• Log P: 1.9522165
• Molar Refractivity: 31.9853 cm^3
• Polarizability: 12.708842 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%