4-isocyanato-2,6-bis(trifluoromethyl)pyridine

• ChemBase ID: 800608
• Molecular Formular: C8H2F6N2O
• Molecular Mass: 256.1046992
• Monoisotopic Mass: 256.00713201
• SMILES: n1c(cc(cc1C(F)(F)F)N=C=O)C(F)(F)F
• Canonical SMILES: O=C=Nc1cc(nc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H2F6N2O/c9-7(10,11)5-1-4(15-3-17)2-6(16-5)8(12,13)14/h1-2H
• InChIKey: ZYOMICXXLAKTLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-2,6-bis(trifluoromethyl)pyridine
• IUPAC Traditional name: 4-isocyanato-2,6-bis(trifluoromethyl)pyridine
• Synonyms: 4-ISOCYANATO-2,6-BIS(TRIFLUOROMETHYL)PYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1925266
• LogD (pH = 7.4): 3.1925266
• Log P: 3.1925266
• Molar Refractivity: 44.1765 cm^3
• Polarizability: 15.015099 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%