1-(2-aminopyridin-3-yl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 814925
• Molecular Formular: C7H5F3N2O
• Molecular Mass: 190.1226096
• Monoisotopic Mass: 190.03539745
• SMILES: C(=O)(C(F)(F)F)c1c(nccc1)N
• Canonical SMILES: O=C(C(F)(F)F)c1cccnc1N
• InChI: InChI=1S/C7H5F3N2O/c8-7(9,10)5(13)4-2-1-3-12-6(4)11/h1-3H,(H2,11,12)
• InChIKey: LZRWPDVXZUPHRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminopyridin-3-yl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(2-aminopyridin-3-yl)-2,2,2-trifluoroethanone
• Synonyms: 1-(2-aminopyridin-3-yl)-2,2,2-trifluoroethanone

Database IDs

• CAS Number: 1060801-31-1

CALCULATED PROPERTIES

• Acid pKa: 19.104612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6574749
• LogD (pH = 7.4): 1.8577579
• Log P: 1.8610811
• Molar Refractivity: 40.328 cm^3
• Polarizability: 13.887232 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%