3-isocyanato-2-methyl-6-(trifluoromethyl)pyridine

• ChemBase ID: 101702
• Molecular Formular: C8H5F3N2O
• Molecular Mass: 202.1333096
• Monoisotopic Mass: 202.03539745
• SMILES: n1c(C(F)(F)F)ccc(c1C)N=C=O
• Canonical SMILES: O=C=Nc1ccc(nc1C)C(F)(F)F
• InChI: InChI=1S/C8H5F3N2O/c1-5-6(12-4-14)2-3-7(13-5)8(9,10)11/h2-3H,1H3
• InChIKey: BRXUOLWIERBAPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isocyanato-2-methyl-6-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-isocyanato-2-methyl-6-(trifluoromethyl)pyridine
• Synonyms: 3-Isocyanato-2-methyl-6-trifluoromethyl-pyridine

Database IDs

• CAS Number: 874832-10-7
• MDL Number: MFCD06808642
• PubChem SID: 162088014
• PubChem CID: 45594323

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0601907
• LogD (pH = 7.4): 2.0601978
• Log P: 2.060198
• Molar Refractivity: 43.1663 cm^3
• Polarizability: 14.918947 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH