6-bromo-7-fluoro-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 281893
• Molecular Formular: C9H9BrFN
• Molecular Mass: 230.0768632
• Monoisotopic Mass: 228.99023951
• SMILES: c12cc(c(cc1CCCN2)Br)F
• Canonical SMILES: Brc1cc2CCCNc2cc1F
• InChI: InChI=1S/C9H9BrFN/c10-7-4-6-2-1-3-12-9(6)5-8(7)11/h4-5,12H,1-3H2
• InChIKey: LFAMFIYRRFZFHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-7-fluoro-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 6-bromo-7-fluoro-1,2,3,4-tetrahydroquinoline
• Synonyms: 6-bromo-7-fluoro-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD16040182
• PubChem SID: 180667424
• PubChem CID: 47003547

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8302548
• LogD (pH = 7.4): 2.8417866
• Log P: 2.8419356
• Molar Refractivity: 52.0016 cm^3
• Polarizability: 18.759054 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.599

Product Information

• Purity: 95%