7-bromo-5-fluoro-1,2,3,4-tetrahydroquinoline hydrochloride

• ChemBase ID: 247557
• Molecular Formular: C9H10BrClFN
• Molecular Mass: 266.5378032
• Monoisotopic Mass: 264.96691723
• SMILES: c12c(c(cc(c1)Br)F)CCCN2.Cl
• Canonical SMILES: Brc1cc2NCCCc2c(c1)F.Cl
• InChI: InChI=1S/C9H9BrFN.ClH/c10-6-4-8(11)7-2-1-3-12-9(7)5-6;/h4-5,12H,1-3H2;1H
• InChIKey: WGRQUGCCTHAUIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-fluoro-1,2,3,4-tetrahydroquinoline hydrochloride
• IUPAC Traditional name: 7-bromo-5-fluoro-1,2,3,4-tetrahydroquinoline hydrochloride
• Synonyms: 7-bromo-5-fluoro-1,2,3,4-tetrahydroquinoline hydrochloride

Database IDs

• PubChem SID: 164303467
• PubChem CID: 71758249

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8321679
• LogD (pH = 7.4): 2.8418114
• Log P: 2.8419356
• Molar Refractivity: 52.0016 cm^3
• Polarizability: 18.754133 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%