2-(4-isocyanatophenyl)-5-(trifluoromethyl)pyridine

• ChemBase ID: 101348
• Molecular Formular: C13H7F3N2O
• Molecular Mass: 264.2026896
• Monoisotopic Mass: 264.05104751
• SMILES: C(c1cnc(c2ccc(N=C=O)cc2)cc1)(F)(F)F
• Canonical SMILES: O=C=Nc1ccc(cc1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H7F3N2O/c14-13(15,16)10-3-6-12(17-7-10)9-1-4-11(5-2-9)18-8-19/h1-7H
• InChIKey: GFEVPIXAPFROGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-isocyanatophenyl)-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-(4-isocyanatophenyl)-5-(trifluoromethyl)pyridine
• Synonyms: 2-(4-isocyanatophenyl)-5-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 906352-73-6
• MDL Number: MFCD09817476
• PubChem SID: 162087927
• PubChem CID: 24229533

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5732594
• LogD (pH = 7.4): 3.5760179
• Log P: 3.5760531
• Molar Refractivity: 63.711 cm^3
• Polarizability: 23.71769 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%