2-benzyl-4,4-difluoro-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 100136
• Molecular Formular: C16H15F2N
• Molecular Mass: 259.2938064
• Monoisotopic Mass: 259.11725593
• SMILES: N1(Cc2ccccc2)Cc2ccccc2C(C1)(F)F
• Canonical SMILES: FC1(F)CN(Cc2ccccc2)Cc2c1cccc2
• InChI: InChI=1S/C16H15F2N/c17-16(18)12-19(10-13-6-2-1-3-7-13)11-14-8-4-5-9-15(14)16/h1-9H,10-12H2
• InChIKey: UHZBHPNJYFRAIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-4,4-difluoro-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-benzyl-4,4-difluoro-1,3-dihydroisoquinoline
• Synonyms: 2-Benzyl-4,4-difluoro-1,2,3,4-tetrahydroisoquinoline 97%

Database IDs

• MDL Number: MFCD01862070
• PubChem SID: 162086503
• PubChem CID: 2774082

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3317063
• LogD (pH = 7.4): 4.0657525
• Log P: 4.090986
• Molar Refractivity: 72.4359 cm^3
• Polarizability: 27.43552 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant