7,8-difluoro-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 246147
• Molecular Formular: C9H9F2N
• Molecular Mass: 169.1712664
• Monoisotopic Mass: 169.07030573
• SMILES: c1(c2NCCCc2ccc1F)F
• Canonical SMILES: Fc1ccc2c(c1F)NCCC2
• InChI: InChI=1S/C9H9F2N/c10-7-4-3-6-2-1-5-12-9(6)8(7)11/h3-4,12H,1-2,5H2
• InChIKey: DOVUSZPEUZJCIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-difluoro-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 7,8-difluoro-1,2,3,4-tetrahydroquinoline
• Synonyms: 7,8-difluoro-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD12785665
• PubChem SID: 164302057
• PubChem CID: 61076449

CALCULATED PROPERTIES

• Acid pKa: 16.841108
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2151399
• LogD (pH = 7.4): 2.2158756
• Log P: 2.215885
• Molar Refractivity: 44.5952 cm^3
• Polarizability: 15.581989 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.809

Product Information

• Purity: 95%