6-bromo-4-chloro-8-fluoroquinoline-3-carbonitrile

• ChemBase ID: 800987
• Molecular Formular: C10H3BrClFN2
• Molecular Mass: 285.4996232
• Monoisotopic Mass: 283.91521601
• SMILES: c1c(c2c(cc1Br)c(c(cn2)C#N)Cl)F
• Canonical SMILES: N#Cc1cnc2c(c1Cl)cc(cc2F)Br
• InChI: InChI=1S/C10H3BrClFN2/c11-6-1-7-9(12)5(3-14)4-15-10(7)8(13)2-6/h1-2,4H
• InChIKey: JJPMRRDVDYXAKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-chloro-8-fluoroquinoline-3-carbonitrile
• IUPAC Traditional name: 6-bromo-4-chloro-8-fluoroquinoline-3-carbonitrile
• Synonyms: 6-Bromo-4-chloro-8-fluoro-quinoline-3-carbonitrile

Database IDs

• CAS Number: 886362-71-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.502496
• LogD (pH = 7.4): 3.502496
• Log P: 3.502496
• Molar Refractivity: 58.3449 cm^3
• Polarizability: 23.2361 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%