3-nitro-2-(trifluoromethyl)pyridine

• ChemBase ID: 289357
• Molecular Formular: C6H3F3N2O2
• Molecular Mass: 192.0954296
• Monoisotopic Mass: 192.01466201
• SMILES: FC(c1ncccc1[N+](=O)[O-])(F)F
• Canonical SMILES: [O-][N+](=O)c1cccnc1C(F)(F)F
• InChI: InChI=1S/C6H3F3N2O2/c7-6(8,9)5-4(11(12)13)2-1-3-10-5/h1-3H
• InChIKey: ZVSULEMXEYSULW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-nitro-2-(trifluoromethyl)pyridine
• Synonyms: 3-Nitro-2-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 133391-63-6
• PubChem SID: 180674888
• PubChem CID: 15103043

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9592564
• LogD (pH = 7.4): 1.9592564
• Log P: 1.9592564
• Molar Refractivity: 35.8233 cm^3
• Polarizability: 12.914063 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%