5-chloro-4-methoxy-6-methyl-2-(trifluoromethyl)quinoline

• ChemBase ID: 100130
• Molecular Formular: C12H9ClF3NO
• Molecular Mass: 275.6541696
• Monoisotopic Mass: 275.03247625
• SMILES: n1c(cc(c2c1ccc(c2Cl)C)OC)C(F)(F)F
• Canonical SMILES: COc1cc(nc2c1c(Cl)c(cc2)C)C(F)(F)F
• InChI: InChI=1S/C12H9ClF3NO/c1-6-3-4-7-10(11(6)13)8(18-2)5-9(17-7)12(14,15)16/h3-5H,1-2H3
• InChIKey: YWNBUMKBFZRYDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-methoxy-6-methyl-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 5-chloro-4-methoxy-6-methyl-2-(trifluoromethyl)quinoline
• Synonyms: 5-Chloro-4-methoxy-6-methyl-2-(trifluoromethyl)quinoline 97%

Database IDs

• MDL Number: MFCD01862075
• PubChem SID: 162086587
• PubChem CID: 2773798

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3543005
• LogD (pH = 7.4): 4.354393
• Log P: 4.354394
• Molar Refractivity: 61.8902 cm^3
• Polarizability: 24.196756 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant