3-isocyanato-5-(trifluoromethyl)pyridine

• ChemBase ID: 800618
• Molecular Formular: C7H3F3N2O
• Molecular Mass: 188.1067296
• Monoisotopic Mass: 188.01974739
• SMILES: n1cc(cc(c1)C(F)(F)F)N=C=O
• Canonical SMILES: O=C=Nc1cncc(c1)C(F)(F)F
• InChI: InChI=1S/C7H3F3N2O/c8-7(9,10)5-1-6(12-4-13)3-11-2-5/h1-3H
• InChIKey: LZWYUCVUTZRRBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isocyanato-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-isocyanato-5-(trifluoromethyl)pyridine
• Synonyms: 3-ISOCYANATO-5-(TRIFLUOROMETHYL)PYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.542637
• LogD (pH = 7.4): 1.5429733
• Log P: 1.5429776
• Molar Refractivity: 38.9468 cm^3
• Polarizability: 13.21474 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%