1-[2-amino-5-(trifluoromethyl)pyridin-3-yl]ethan-1-one

• ChemBase ID: 803048
• Molecular Formular: C8H7F3N2O
• Molecular Mass: 204.1491896
• Monoisotopic Mass: 204.05104751
• SMILES: C(=O)(C)c1c(ncc(c1)C(F)(F)F)N
• Canonical SMILES: CC(=O)c1cc(cnc1N)C(F)(F)F
• InChI: InChI=1S/C8H7F3N2O/c1-4(14)6-2-5(8(9,10)11)3-13-7(6)12/h2-3H,1H3,(H2,12,13)
• InChIKey: LIRPHGGZFGZCRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-5-(trifluoromethyl)pyridin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-amino-5-(trifluoromethyl)pyridin-3-yl]ethanone
• Synonyms: 1-(2-AMINO-5-TRIFLUOROMETHYL-PYRIDIN-3-YL)-ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 15.583454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5644817
• LogD (pH = 7.4): 1.6060426
• Log P: 1.606601
• Molar Refractivity: 45.2915 cm^3
• Polarizability: 15.650174 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%