4-methoxy-5-nitro-2-(trifluoromethyl)pyridine

• ChemBase ID: 293222
• Molecular Formular: C7H5F3N2O3
• Molecular Mass: 222.1214096
• Monoisotopic Mass: 222.02522669
• SMILES: FC(c1ncc([N+](=O)[O-])c(OC)c1)(F)F
• Canonical SMILES: COc1cc(ncc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O3/c1-15-5-2-6(7(8,9)10)11-3-4(5)12(13)14/h2-3H,1H3
• InChIKey: HEKASLCSFSEZAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-5-nitro-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 4-methoxy-5-nitro-2-(trifluoromethyl)pyridine
• Synonyms: 4-Methoxy-5-nitro-2-(trifluoromethyl)pyridine

Database IDs

• PubChem SID: 180678753
• PubChem CID: 71607286

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8015851
• LogD (pH = 7.4): 1.8015851
• Log P: 1.8015851
• Molar Refractivity: 42.2865 cm^3
• Polarizability: 15.463222 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%