6-methyl-2-(trifluoromethyl)quinoline

• ChemBase ID: 98226
• Molecular Formular: C11H8F3N
• Molecular Mass: 211.1831296
• Monoisotopic Mass: 211.06088392
• SMILES: n1c(ccc2c1ccc(c2)C)C(F)(F)F
• Canonical SMILES: Cc1ccc2c(c1)ccc(n2)C(F)(F)F
• InChI: InChI=1S/C11H8F3N/c1-7-2-4-9-8(6-7)3-5-10(15-9)11(12,13)14/h2-6H,1H3
• InChIKey: AXLVKRXDCFWRLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 6-methyl-2-(trifluoromethyl)quinoline
• Synonyms: 6-Methyl-2-(trifluoromethyl)quinoline 98%

Database IDs

• CAS Number: 1860-47-5
• MDL Number: MFCD00219659
• PubChem SID: 162084678
• PubChem CID: 2775686

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.908005
• LogD (pH = 7.4): 3.9080205
• Log P: 3.9080207
• Molar Refractivity: 50.6222 cm^3
• Polarizability: 19.670782 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant