2-amino-6-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 798890
• Molecular Formular: C7H4F3N3
• Molecular Mass: 187.1219696
• Monoisotopic Mass: 187.0357318
• SMILES: c1c(c(nc(c1)C(F)(F)F)N)C#N
• Canonical SMILES: N#Cc1ccc(nc1N)C(F)(F)F
• InChI: InChI=1S/C7H4F3N3/c8-7(9,10)5-2-1-4(3-11)6(12)13-5/h1-2H,(H2,12,13)
• InChIKey: MFPSSYSUIOLNLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(trifluoromethyl)nicotinonitrile

Database IDs

• CAS Number: 1026039-34-8

CALCULATED PROPERTIES

• Acid pKa: 19.019854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6408994
• LogD (pH = 7.4): 1.6408999
• Log P: 1.6409
• Molar Refractivity: 40.2383 cm^3
• Polarizability: 13.7721 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%