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

• ChemBase ID: 291709
• Molecular Formular: C6H4F3N3O2
• Molecular Mass: 207.1100696
• Monoisotopic Mass: 207.02556104
• SMILES: Nc1ncc(cc1C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C6H4F3N3O2/c7-6(8,9)4-1-3(12(13)14)2-11-5(4)10/h1-2H,(H2,10,11)
• InChIKey: RWDUIGPQGQPWDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1121056-94-7
• MDL Number: MFCD18382741
• PubChem SID: 180677240
• PubChem CID: 68728901

CALCULATED PROPERTIES

• Acid pKa: 17.538488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3389308
• LogD (pH = 7.4): 1.3389375
• Log P: 1.3389376
• Molar Refractivity: 41.2092 cm^3
• Polarizability: 14.088693 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%