methyl 4-chloro-5,8-difluoroquinoline-2-carboxylate

• ChemBase ID: 94501
• Molecular Formular: C11H6ClF2NO2
• Molecular Mass: 257.6206464
• Monoisotopic Mass: 257.00551256
• SMILES: Fc1c2c(cc(nc2c(cc1)F)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1cc(Cl)c2c(n1)c(F)ccc2F
• InChI: InChI=1S/C11H6ClF2NO2/c1-17-11(16)8-4-5(12)9-6(13)2-3-7(14)10(9)15-8/h2-4H,1H3
• InChIKey: XPAFKCKYJFPOFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-5,8-difluoroquinoline-2-carboxylate
• IUPAC Traditional name: methyl 4-chloro-5,8-difluoroquinoline-2-carboxylate
• Synonyms: Methyl 4-chloro-5,8-difluoroquinoline-2-carboxylate

Database IDs

• MDL Number: MFCD08458037
• PubChem SID: 162081155
• PubChem CID: 26985168

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2096763
• LogD (pH = 7.4): 3.2096763
• Log P: 3.2096763
• Molar Refractivity: 56.8702 cm^3
• Polarizability: 22.734724 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true