4-chloro-7-fluoro-6-methoxyquinoline-3-carbonitrile

• ChemBase ID: 800992
• Molecular Formular: C11H6ClFN2O
• Molecular Mass: 236.6295432
• Monoisotopic Mass: 236.01526872
• SMILES: c1(cc2c(cc1OC)c(c(cn2)C#N)Cl)F
• Canonical SMILES: COc1cc2c(cc1F)ncc(c2Cl)C#N
• InChI: InChI=1S/C11H6ClFN2O/c1-16-10-2-7-9(3-8(10)13)15-5-6(4-14)11(7)12/h2-3,5H,1H3
• InChIKey: PNVRUIFACIJUKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7-fluoro-6-methoxyquinoline-3-carbonitrile
• IUPAC Traditional name: 4-chloro-7-fluoro-6-methoxyquinoline-3-carbonitrile
• Synonyms: 4-Chloro-7-fluoro-6-methoxy-quinoline-3-carbonitrile

Database IDs

• CAS Number: 622369-40-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5760713
• LogD (pH = 7.4): 2.576072
• Log P: 2.576072
• Molar Refractivity: 57.1853 cm^3
• Polarizability: 22.867214 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%