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

• ChemBase ID: 243686
• Molecular Formular: C9H10FN
• Molecular Mass: 151.1808032
• Monoisotopic Mass: 151.07972755
• SMILES: c12c(F)cccc1CNCC2
• Canonical SMILES: Fc1cccc2c1CCNC2
• InChI: InChI=1S/C9H10FN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-3,11H,4-6H2
• InChIKey: HPLVZHZIUJGIDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 799274-07-0; 406923-64-6
• MDL Number: MFCD08544278
• PubChem SID: 164299596
• PubChem CID: 16244394

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3631934
• LogD (pH = 7.4): 0.03887558
• Log P: 1.7141851
• Molar Refractivity: 42.832 cm^3
• Polarizability: 16.217934 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.738

Product Information

• Purity: 95%; 98%