3-methyl-4-(trifluoromethoxy)pyridine-2-carbonitrile

• ChemBase ID: 807204
• Molecular Formular: C8H5F3N2O
• Molecular Mass: 202.1333096
• Monoisotopic Mass: 202.03539745
• SMILES: n1c(c(c(cc1)OC(F)(F)F)C)C#N
• Canonical SMILES: N#Cc1nccc(c1C)OC(F)(F)F
• InChI: InChI=1S/C8H5F3N2O/c1-5-6(4-12)13-3-2-7(5)14-8(9,10)11/h2-3H,1H3
• InChIKey: OOUGARWEHVQCQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(trifluoromethoxy)pyridine-2-carbonitrile
• IUPAC Traditional name: 3-methyl-4-(trifluoromethoxy)pyridine-2-carbonitrile
• Synonyms: 3-METHYL-4-TRIFLUOROMETHOXY-PYRIDINE-2-CARBONITRILE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9418468
• LogD (pH = 7.4): 2.9420502
• Log P: 2.9420528
• Molar Refractivity: 37.3622 cm^3
• Polarizability: 15.104554 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%