7,8-difluoro-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 240370
• Molecular Formular: C9H10ClF2N
• Molecular Mass: 205.6322064
• Monoisotopic Mass: 205.04698345
• SMILES: c12c(c(ccc1CCNC2)F)F.Cl
• Canonical SMILES: Fc1ccc2c(c1F)CNCC2.Cl
• InChI: InChI=1S/C9H9F2N.ClH/c10-8-2-1-6-3-4-12-5-7(6)9(8)11;/h1-2,12H,3-5H2;1H
• InChIKey: FDDHRXUXFXWORO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22392125
• PubChem SID: 164296280
• PubChem CID: 71756535

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8136518
• LogD (pH = 7.4): 0.90272856
• Log P: 1.856887
• Molar Refractivity: 43.0484 cm^3
• Polarizability: 15.93564 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.811

Product Information

• Purity: 95%