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

• ChemBase ID: 288196
• Molecular Formular: C6H4F3N3O2
• Molecular Mass: 207.1100696
• Monoisotopic Mass: 207.02556104
• SMILES: Nc1ncc(cc1[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(cnc1N)C(F)(F)F
• InChI: InChI=1S/C6H4F3N3O2/c7-6(8,9)3-1-4(12(13)14)5(10)11-2-3/h1-2H,(H2,10,11)
• InChIKey: LHUVKANNSWTRJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3-nitro-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: 3-Nitro-5-(trifluoromethyl)pyridin-2-amine; 2-AMINO-3-NITRO-5-TRIFLUOROMETHYLPYRIDINE

Database IDs

• CAS Number: 53359-69-6
• MDL Number: MFCD01571316
• PubChem SID: 180673727
• PubChem CID: 10608391

CALCULATED PROPERTIES

• Acid pKa: 15.921242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9889255
• LogD (pH = 7.4): 1.9889375
• Log P: 1.9889376
• Molar Refractivity: 41.2092 cm^3
• Polarizability: 14.090126 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%