5,6-difluoro-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 245595
• Molecular Formular: C9H9F2N
• Molecular Mass: 169.1712664
• Monoisotopic Mass: 169.07030573
• SMILES: c1(c2c(ccc1F)CNCC2)F
• Canonical SMILES: Fc1ccc2c(c1F)CCNC2
• InChI: InChI=1S/C9H9F2N/c10-8-2-1-6-5-12-4-3-7(6)9(8)11/h1-2,12H,3-5H2
• InChIKey: LSKHHGQHKLKTRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-difluoro-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5,6-difluoro-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5,6-difluoro-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD18860745
• PubChem SID: 164301505
• PubChem CID: 18414310

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1551456
• LogD (pH = 7.4): 0.35342756
• Log P: 1.856887
• Molar Refractivity: 43.0484 cm^3
• Polarizability: 15.937455 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%