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

• ChemBase ID: 805100
• Molecular Formular: C11H8Cl2FN
• Molecular Mass: 244.0923232
• Monoisotopic Mass: 243.00178284
• SMILES: c1(cc2c(cc1)cc(c(n2)Cl)CCCl)F
• Canonical SMILES: ClCCc1cc2ccc(cc2nc1Cl)F
• InChI: InChI=1S/C11H8Cl2FN/c12-4-3-8-5-7-1-2-9(14)6-10(7)15-11(8)13/h1-2,5-6H,3-4H2
• InChIKey: FOEQLOJFXVXRPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 948294-56-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9737248
• LogD (pH = 7.4): 3.9737275
• Log P: 3.9737275
• Molar Refractivity: 60.6837 cm^3
• Polarizability: 23.9596 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%