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

• ChemBase ID: 805138
• Molecular Formular: C10H6Cl2FN
• Molecular Mass: 230.0657432
• Monoisotopic Mass: 228.98613278
• SMILES: c1(cc2c(cc1)cc(c(n2)Cl)CCl)F
• Canonical SMILES: ClCc1cc2ccc(cc2nc1Cl)F
• InChI: InChI=1S/C10H6Cl2FN/c11-5-7-3-6-1-2-8(13)4-9(6)14-10(7)12/h1-4H,5H2
• InChIKey: FEEYLYBSAMIXIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 948291-38-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6850655
• LogD (pH = 7.4): 3.6850662
• Log P: 3.6850665
• Molar Refractivity: 55.9287 cm^3
• Polarizability: 22.204824 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%