4-fluoro-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 100135
• Molecular Formular: C9H10FN
• Molecular Mass: 151.1808032
• Monoisotopic Mass: 151.07972755
• SMILES: N1CC(c2c(cccc2)C1)F
• Canonical SMILES: FC1CNCc2c1cccc2
• InChI: InChI=1S/C9H10FN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4,9,11H,5-6H2
• InChIKey: UEEAELIWPMHPQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 4-fluoro-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 4-Fluoro-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 537033-79-7
• MDL Number: MFCD01862067
• PubChem SID: 162086423
• PubChem CID: 2774760

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.59836537
• LogD (pH = 7.4): 1.0842751
• Log P: 1.5435787
• Molar Refractivity: 42.131 cm^3
• Polarizability: 16.316431 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%