4-chloro-6-fluoro-8-methylquinoline-3-carbonitrile

• ChemBase ID: 278963
• Molecular Formular: C11H6ClFN2
• Molecular Mass: 220.6301432
• Monoisotopic Mass: 220.0203541
• SMILES: c12c(ncc(c1Cl)C#N)c(cc(c2)F)C
• Canonical SMILES: N#Cc1cnc2c(c1Cl)cc(cc2C)F
• InChI: InChI=1S/C11H6ClFN2/c1-6-2-8(13)3-9-10(12)7(4-14)5-15-11(6)9/h2-3,5H,1H3
• InChIKey: LXTFNZUCUGAACF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-fluoro-8-methylquinoline-3-carbonitrile
• IUPAC Traditional name: 4-chloro-6-fluoro-8-methylquinoline-3-carbonitrile
• Synonyms: 4-chloro-6-fluoro-8-methylquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD09934836
• PubChem SID: 164334873
• PubChem CID: 24696202

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2471645
• LogD (pH = 7.4): 3.2471647
• Log P: 3.2471647
• Molar Refractivity: 55.7633 cm^3
• Polarizability: 22.088945 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 2.919

Product Information

• Purity: 95%