ethyl 6-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

• ChemBase ID: 811951
• Molecular Formular: C12H14FNO2
• Molecular Mass: 223.2434632
• Monoisotopic Mass: 223.10085691
• SMILES: c1cc2c(cc1F)CCNC2C(=O)OCC
• Canonical SMILES: CCOC(=O)C1NCCc2c1ccc(c2)F
• InChI: InChI=1S/C12H14FNO2/c1-2-16-12(15)11-10-4-3-9(13)7-8(10)5-6-14-11/h3-4,7,11,14H,2,5-6H2,1H3
• InChIKey: HLLFYIWOQBKPIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
• IUPAC Traditional name: ethyl 6-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
• Synonyms: 6-FLUORO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 1260640-16-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6695324
• LogD (pH = 7.4): 1.9028683
• Log P: 1.9068267
• Molar Refractivity: 58.1796 cm^3
• Polarizability: 22.539944 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%