2-chloro-4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridine

• ChemBase ID: 291732
• Molecular Formular: C17H17ClFN
• Molecular Mass: 289.7749832
• Monoisotopic Mass: 289.10335545
• SMILES: Fc1ccc(c2c3CCCCCCc3nc(Cl)c2)cc1
• Canonical SMILES: Clc1nc2CCCCCCc2c(c1)c1ccc(cc1)F
• InChI: InChI=1S/C17H17ClFN/c18-17-11-15(12-7-9-13(19)10-8-12)14-5-3-1-2-4-6-16(14)20-17/h7-11H,1-6H2
• InChIKey: PWYYKWZKLRXRSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridine
• IUPAC Traditional name: 2-chloro-4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridine
• Synonyms: 2-Chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

Database IDs

• CAS Number: 132813-14-0
• MDL Number: MFCD09955376
• PubChem SID: 180677263
• PubChem CID: 15020629

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.5848565
• LogD (pH = 7.4): 5.5850277
• Log P: 5.58503
• Molar Refractivity: 81.3802 cm^3
• Polarizability: 32.11323 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%