7-fluoro-4-methoxy-6-methyl-2-(trifluoromethyl)quinoline

• ChemBase ID: 100133
• Molecular Formular: C12H9F4NO
• Molecular Mass: 259.1995728
• Monoisotopic Mass: 259.06202679
• SMILES: n1c(cc(c2c1cc(c(c2)C)F)OC)C(F)(F)F
• Canonical SMILES: COc1cc(nc2c1cc(C)c(c2)F)C(F)(F)F
• InChI: InChI=1S/C12H9F4NO/c1-6-3-7-9(4-8(6)13)17-11(12(14,15)16)5-10(7)18-2/h3-5H,1-2H3
• InChIKey: TZARGGASUFGHBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-4-methoxy-6-methyl-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 7-fluoro-4-methoxy-6-methyl-2-(trifluoromethyl)quinoline
• Synonyms: 7-Fluoro-4-methoxy-6-methyl-2-(trifluoromethyl)quinoline 97%

Database IDs

• MDL Number: MFCD03094488
• PubChem SID: 162086422
• PubChem CID: 2774556

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8929248
• LogD (pH = 7.4): 3.8930497
• Log P: 3.8930514
• Molar Refractivity: 57.3018 cm^3
• Polarizability: 22.03542 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant