5,8-difluoro-1,2,3,4-tetrahydroquinoline hydrochloride

• ChemBase ID: 238370
• Molecular Formular: C9H10ClF2N
• Molecular Mass: 205.6322064
• Monoisotopic Mass: 205.04698345
• SMILES: c12c(NCCC2)c(ccc1F)F.Cl
• Canonical SMILES: Fc1ccc(c2c1NCCC2)F.Cl
• InChI: InChI=1S/C9H9F2N.ClH/c10-7-3-4-8(11)9-6(7)2-1-5-12-9;/h3-4,12H,1-2,5H2;1H
• InChIKey: ROIKAFVLARGFTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-difluoro-1,2,3,4-tetrahydroquinoline hydrochloride
• IUPAC Traditional name: 5,8-difluoro-1,2,3,4-tetrahydroquinoline hydrochloride
• Synonyms: 5,8-difluoro-1,2,3,4-tetrahydroquinoline hydrochloride

Database IDs

• MDL Number: MFCD22375381
• PubChem SID: 164294280
• PubChem CID: 71756160

CALCULATED PROPERTIES

• Acid pKa: 16.904758
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2150753
• LogD (pH = 7.4): 2.2158747
• Log P: 2.215885
• Molar Refractivity: 44.5952 cm^3
• Polarizability: 15.585991 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 2.879

Product Information

• Purity: 95%