4,6-dichloro-8-fluoroquinoline-3-carbonitrile

• ChemBase ID: 261457
• Molecular Formular: C10H3Cl2FN2
• Molecular Mass: 241.0486232
• Monoisotopic Mass: 239.96573169
• SMILES: c12c(ncc(c1Cl)C#N)c(cc(c2)Cl)F
• Canonical SMILES: N#Cc1cnc2c(c1Cl)cc(cc2F)Cl
• InChI: InChI=1S/C10H3Cl2FN2/c11-6-1-7-9(12)5(3-14)4-15-10(7)8(13)2-6/h1-2,4H
• InChIKey: CCWYVOHHAUBIKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-8-fluoroquinoline-3-carbonitrile
• IUPAC Traditional name: 4,6-dichloro-8-fluoroquinoline-3-carbonitrile
• Synonyms: 4,6-dichloro-8-fluoroquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD09261393
• PubChem SID: 164317367
• PubChem CID: 24704259

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3377879
• LogD (pH = 7.4): 3.3377879
• Log P: 3.3377879
• Molar Refractivity: 55.5269 cm^3
• Polarizability: 22.255392 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): 3.136

Product Information

• Purity: 95%