5-nitro-2-(trifluoromethyl)pyridin-4-amine

• ChemBase ID: 815755
• Molecular Formular: C6H4F3N3O2
• Molecular Mass: 207.1100696
• Monoisotopic Mass: 207.02556104
• SMILES: n1c(cc(c(c1)[N+](=O)[O-])N)C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cnc(cc1N)C(F)(F)F
• InChI: InChI=1S/C6H4F3N3O2/c7-6(8,9)5-1-3(10)4(2-11-5)12(13)14/h1-2H,(H2,10,11)
• InChIKey: PVCDQWOCSKSIQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(trifluoromethyl)pyridin-4-amine
• IUPAC Traditional name: 5-nitro-2-(trifluoromethyl)pyridin-4-amine
• Synonyms: 5-nitro-2-(trifluoromethyl)pyridin-4-amine

Database IDs

• CAS Number: 438564-36-4

CALCULATED PROPERTIES

• Acid pKa: 19.454628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7803248
• LogD (pH = 7.4): 1.7803304
• Log P: 1.7803304
• Molar Refractivity: 40.5237 cm^3
• Polarizability: 14.089347 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%