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

• ChemBase ID: 801786
• Molecular Formular: C7H4F3N3
• Molecular Mass: 187.1219696
• Monoisotopic Mass: 187.0357318
• SMILES: n1c(c(ccc1C(F)(F)F)N)C#N
• Canonical SMILES: N#Cc1nc(ccc1N)C(F)(F)F
• InChI: InChI=1S/C7H4F3N3/c8-7(9,10)6-2-1-4(12)5(3-11)13-6/h1-2H,12H2
• InChIKey: SNDIVORLLWTSEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-(trifluoromethyl)pyridine-2-carbonitrile
• IUPAC Traditional name: 3-amino-6-(trifluoromethyl)pyridine-2-carbonitrile
• Synonyms: 3-AMINO-6-(TRIFLUOROMETHYL)PYRIDINE-2-CARBONITRILE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4322927
• LogD (pH = 7.4): 1.4322927
• Log P: 1.4322927
• Molar Refractivity: 39.5528 cm^3
• Polarizability: 13.776686 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%