4-isocyanato-2-(trifluoromethyl)pyridine

• ChemBase ID: 800601
• Molecular Formular: C7H3F3N2O
• Molecular Mass: 188.1067296
• Monoisotopic Mass: 188.01974739
• SMILES: n1c(cc(cc1)N=C=O)C(F)(F)F
• Canonical SMILES: O=C=Nc1ccnc(c1)C(F)(F)F
• InChI: InChI=1S/C7H3F3N2O/c8-7(9,10)6-3-5(12-4-13)1-2-11-6/h1-3H
• InChIKey: ZPIYNILPMOIKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.928826
• LogD (pH = 7.4): 1.9288278
• Log P: 1.9288279
• Molar Refractivity: 38.5748 cm^3
• Polarizability: 13.21658 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%