2-chloro-3-(3-chloropropyl)-7-fluoroquinoline

• ChemBase ID: 805116
• Molecular Formular: C12H10Cl2FN
• Molecular Mass: 258.1189032
• Monoisotopic Mass: 257.01743291
• SMILES: c1(cc2c(cc1)cc(c(n2)Cl)CCCCl)F
• Canonical SMILES: ClCCCc1cc2ccc(cc2nc1Cl)F
• InChI: InChI=1S/C12H10Cl2FN/c13-5-1-2-9-6-8-3-4-10(15)7-11(8)16-12(9)14/h3-4,6-7H,1-2,5H2
• InChIKey: PDSOFMJCDIUSAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(3-chloropropyl)-7-fluoroquinoline
• IUPAC Traditional name: 2-chloro-3-(3-chloropropyl)-7-fluoroquinoline
• Synonyms: 2-CHLORO-3-(3-CHLOROPROPYL)-7-FLUOROQUINOLINE

Database IDs

• CAS Number: 948290-17-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.418293
• LogD (pH = 7.4): 4.4182963
• Log P: 4.4182963
• Molar Refractivity: 65.2847 cm^3
• Polarizability: 25.793959 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%