6-fluoro-1-undecyl-3,4-dihydroisoquinoline

• ChemBase ID: 169266
• Molecular Formular: C20H30FN
• Molecular Mass: 303.4573032
• Monoisotopic Mass: 303.23622819
• SMILES: C(CCCCCCCCCC)C1=NCCc2c1ccc(c2)F
• Canonical SMILES: CCCCCCCCCCCC1=NCCc2c1ccc(c2)F
• InChI: InChI=1S/C20H30FN/c1-2-3-4-5-6-7-8-9-10-11-20-19-13-12-18(21)16-17(19)14-15-22-20/h12-13,16H,2-11,14-15H2,1H3
• InChIKey: NMHWQPDBDLNIJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1-undecyl-3,4-dihydroisoquinoline
• IUPAC Traditional name: 6-fluoro-1-undecyl-3,4-dihydroisoquinoline
• Synonyms: 6-Fluoro-3,4-dihydro-1-undecylisoquinoline; 6-Fluoro-1-undecyl-3,4-dihydroisoquinoline

Database IDs

• CAS Number: 914381-28-5
• PubChem SID: 162263398
• PubChem CID: 45039285

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.6378627
• LogD (pH = 7.4): 6.603139
• Log P: 6.651475
• Molar Refractivity: 92.9765 cm^3
• Polarizability: 35.679153 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light-Brown Solid