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

• ChemBase ID: 118919
• Molecular Formular: C9H10FN
• Molecular Mass: 151.1808032
• Monoisotopic Mass: 151.07972755
• SMILES: c12c(ccc(c1)F)CCNC2
• Canonical SMILES: Fc1ccc2c(c1)CNCC2
• InChI: InChI=1S/C9H10FN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2
• InChIKey: LNORDFUGQNAJMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7-fluoro-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 7-fluoro-1,2,3,4-tetrahydroisoquinoline hydrochloride; 7-fluoro-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 406923-91-9
• MDL Number: MFCD08461074; MFCD03094746
• PubChem SID: 162102943
• PubChem CID: 16244400

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3565849
• LogD (pH = 7.4): 0.058519814
• Log P: 1.7141851
• Molar Refractivity: 42.832 cm^3
• Polarizability: 16.216187 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.783
• Hydrophobicity(logP): 1.738

Product Information

• Purity: 95%; 95+%; 98%
• Salt Data: HCl