8-methyl-5-(trifluoromethyl)quinoline

• ChemBase ID: 291508
• Molecular Formular: C11H8F3N
• Molecular Mass: 211.1831296
• Monoisotopic Mass: 211.06088392
• SMILES: FC(c1c2cccnc2c(C)cc1)(F)F
• Canonical SMILES: Cc1ccc(c2c1nccc2)C(F)(F)F
• InChI: InChI=1S/C11H8F3N/c1-7-4-5-9(11(12,13)14)8-3-2-6-15-10(7)8/h2-6H,1H3
• InChIKey: MHMJNBHDCKQLKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-5-(trifluoromethyl)quinoline
• IUPAC Traditional name: 8-methyl-5-(trifluoromethyl)quinoline
• Synonyms: 8-Methyl-5-(trifluoromethyl)quinoline

Database IDs

• CAS Number: 868668-58-0
• MDL Number: MFCD10699673
• PubChem SID: 180677039
• PubChem CID: 11657798

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5113673
• LogD (pH = 7.4): 3.5220325
• Log P: 3.5221703
• Molar Refractivity: 50.9942 cm^3
• Polarizability: 19.670307 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%