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

• ChemBase ID: 291440
• Molecular Formular: C11H7ClF3NO
• Molecular Mass: 261.6275896
• Monoisotopic Mass: 261.01682619
• SMILES: FC(c1nc2ccc(OC)cc2c(Cl)c1)(F)F
• Canonical SMILES: COc1ccc2c(c1)c(Cl)cc(n2)C(F)(F)F
• InChI: InChI=1S/C11H7ClF3NO/c1-17-6-2-3-9-7(4-6)8(12)5-10(16-9)11(13,14)15/h2-5H,1H3
• InChIKey: RVBOGCSHKBTGDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1701-27-5
• MDL Number: MFCD11855899
• PubChem SID: 180676971
• PubChem CID: 21813775

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8409715
• LogD (pH = 7.4): 3.8409727
• Log P: 3.8409727
• Molar Refractivity: 56.849 cm^3
• Polarizability: 22.450544 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%