5-isocyanato-2-(trifluoromethyl)pyridine

• ChemBase ID: 803901
• Molecular Formular: C7H3F3N2O
• Molecular Mass: 188.1067296
• Monoisotopic Mass: 188.01974739
• SMILES: n1c(ccc(c1)N=C=O)C(F)(F)F
• Canonical SMILES: O=C=Nc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C7H3F3N2O/c8-7(9,10)6-2-1-5(3-11-6)12-4-13/h1-3H
• InChIKey: PXRYPNYSTNPZAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isocyanato-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 5-isocyanato-2-(trifluoromethyl)pyridine
• Synonyms: 5-ISOCYANATO-2-(TRIFLUOROMETHYL)PYRIDINE

CALCULATED PROPERTIES

• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9288272
• LogD (pH = 7.4): 1.9288279
• Log P: 1.9288279
• Molar Refractivity: 38.5748 cm^3
• Polarizability: 13.217636 Å^3

PROPERTIES

Product Information

• Purity: 98%