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

• ChemBase ID: 236194
• Molecular Formular: C9H10ClF2N
• Molecular Mass: 205.6322064
• Monoisotopic Mass: 205.04698345
• SMILES: c12c(c(ccc1F)F)CCNC2.Cl
• Canonical SMILES: Fc1ccc(c2c1CNCC2)F.Cl
• InChI: InChI=1S/C9H9F2N.ClH/c10-8-1-2-9(11)7-5-12-4-3-6(7)8;/h1-2,12H,3-5H2;1H
• InChIKey: PEIMESBEARUVHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05861554
• PubChem SID: 164292104
• PubChem CID: 45074007

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8128014
• LogD (pH = 7.4): 0.90375787
• Log P: 1.856887
• Molar Refractivity: 43.0484 cm^3
• Polarizability: 15.939785 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 1.881

Product Information

• Purity: 95%