4-isocyanato-2-(2,2,2-trifluoroethoxy)pyridine

• ChemBase ID: 800606
• Molecular Formular: C8H5F3N2O2
• Molecular Mass: 218.1327096
• Monoisotopic Mass: 218.03031207
• SMILES: n1c(cc(cc1)N=C=O)OCC(F)(F)F
• Canonical SMILES: O=C=Nc1ccnc(c1)OCC(F)(F)F
• InChI: InChI=1S/C8H5F3N2O2/c9-8(10,11)4-15-7-3-6(13-5-14)1-2-12-7/h1-3H,4H2
• InChIKey: PYTGNBXRXBZPBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-2-(2,2,2-trifluoroethoxy)pyridine
• IUPAC Traditional name: 4-isocyanato-2-(2,2,2-trifluoroethoxy)pyridine
• Synonyms: 4-ISOCYANATO-2-(2,2,2-TRIFLUOROETHOXY)PYRIDINE

CALCULATED PROPERTIES

• Acid pKa: 19.825497
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0569646
• LogD (pH = 7.4): 2.057011
• Log P: 2.0570116
• Molar Refractivity: 45.1999 cm^3
• Polarizability: 15.786911 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%