4-chloro-8-fluoro-2,3-dimethylquinoline

• ChemBase ID: 247535
• Molecular Formular: C11H9ClFN
• Molecular Mass: 209.6472632
• Monoisotopic Mass: 209.04075519
• SMILES: n1c2c(c(c(c1C)C)Cl)cccc2F
• Canonical SMILES: Cc1nc2c(F)cccc2c(c1C)Cl
• InChI: InChI=1S/C11H9ClFN/c1-6-7(2)14-11-8(10(6)12)4-3-5-9(11)13/h3-5H,1-2H3
• InChIKey: RAISIDMLUYCCFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-fluoro-2,3-dimethylquinoline
• IUPAC Traditional name: 4-chloro-8-fluoro-2,3-dimethylquinoline
• Synonyms: 4-chloro-8-fluoro-2,3-dimethylquinoline

Database IDs

• MDL Number: MFCD12775372
• PubChem SID: 164303445
• PubChem CID: 60994965

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5223413
• LogD (pH = 7.4): 3.5224373
• Log P: 3.5224385
• Molar Refractivity: 54.6332 cm^3
• Polarizability: 21.99278 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 3.939

Product Information

• Purity: 95%