2-chloro-6,7-difluoroquinoline-3-carbaldehyde

• ChemBase ID: 180160
• Molecular Formular: C10H4ClF2NO
• Molecular Mass: 227.5946664
• Monoisotopic Mass: 226.99494787
• SMILES: n1c(c(cc2c1cc(c(c2)F)F)C=O)Cl
• Canonical SMILES: O=Cc1cc2cc(F)c(cc2nc1Cl)F
• InChI: InChI=1S/C10H4ClF2NO/c11-10-6(4-15)1-5-2-7(12)8(13)3-9(5)14-10/h1-4H
• InChIKey: KHMGMVNRBZRJLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6,7-difluoroquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-6,7-difluoroquinoline-3-carbaldehyde
• Synonyms: 2-Chloro-6,7-difluoro-3-quinolinecarboxaldehyde

Database IDs

• CAS Number: 209909-13-7
• PubChem SID: 164236070
• PubChem CID: 21891936

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9530284
• LogD (pH = 7.4): 2.9530284
• Log P: 2.9530284
• Molar Refractivity: 52.8622 cm^3
• Polarizability: 20.1999 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true