5,7-difluoro-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 240162
• Molecular Formular: C9H9F2N
• Molecular Mass: 169.1712664
• Monoisotopic Mass: 169.07030573
• SMILES: c1(c2c(cc(c1)F)CNCC2)F
• Canonical SMILES: Fc1cc2CNCCc2c(c1)F
• InChI: InChI=1S/C9H9F2N/c10-7-3-6-5-12-2-1-8(6)9(11)4-7/h3-4,12H,1-2,5H2
• InChIKey: RCZPTODWGNKJNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-difluoro-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5,7-difluoro-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5,7-difluoro-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD08544288
• PubChem SID: 164296072
• PubChem CID: 16244401

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1088625
• LogD (pH = 7.4): 0.45318034
• Log P: 1.856887
• Molar Refractivity: 43.0484 cm^3
• Polarizability: 15.939123 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.881

Product Information

• Purity: 95%