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

• ChemBase ID: 267833
• Molecular Formular: C9H9F2N
• Molecular Mass: 169.1712664
• Monoisotopic Mass: 169.07030573
• SMILES: C1(c2c(CNC1)cccc2)(F)F
• Canonical SMILES: FC1(F)CNCc2c1cccc2
• InChI: InChI=1S/C9H9F2N/c10-9(11)6-12-5-7-3-1-2-4-8(7)9/h1-4,12H,5-6H2
• InChIKey: COWKAQOYHYDALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoro-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 4,4-difluoro-2,3-dihydro-1H-isoquinoline
• Synonyms: 4,4-difluoro-1,2,3,4-tetrahydroisoquinoline; 4,4-DIFLUORO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE

Database IDs

• CAS Number: 537033-81-1
• MDL Number: MFCD01862059
• PubChem SID: 164323743
• PubChem CID: 2774227

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4049919
• LogD (pH = 7.4): 1.9684566
• Log P: 1.9834647
• Molar Refractivity: 42.5286 cm^3
• Polarizability: 16.063112 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.431

Product Information

• Purity: 95%; 98%