5-chloro-8-fluoro-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 272733
• Molecular Formular: C9H9ClFN
• Molecular Mass: 185.6258632
• Monoisotopic Mass: 185.04075519
• SMILES: c12c(NCCC2)c(ccc1Cl)F
• Canonical SMILES: Clc1ccc(c2c1CCCN2)F
• InChI: InChI=1S/C9H9ClFN/c10-7-3-4-8(11)9-6(7)2-1-5-12-9/h3-4,12H,1-2,5H2
• InChIKey: RRUWTMVCHNYTES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-8-fluoro-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 5-chloro-8-fluoro-1,2,3,4-tetrahydroquinoline
• Synonyms: 5-chloro-8-fluoro-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD09737084
• PubChem SID: 164328643
• PubChem CID: 16790298

CALCULATED PROPERTIES

• Acid pKa: 17.377449
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6757917
• LogD (pH = 7.4): 2.6772096
• Log P: 2.6772277
• Molar Refractivity: 49.1836 cm^3
• Polarizability: 17.752163 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.449

Product Information

• Purity: 95%