ethyl 6-chloro-2-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

• ChemBase ID: 811947
• Molecular Formular: C18H17ClFNO2
• Molecular Mass: 333.7844832
• Monoisotopic Mass: 333.09318469
• SMILES: c1cc2c(cc1Cl)CCN(C2C(=O)OCC)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)C1N(CCc2c1ccc(c2)Cl)c1ccc(cc1)F
• InChI: InChI=1S/C18H17ClFNO2/c1-2-23-18(22)17-16-8-3-13(19)11-12(16)9-10-21(17)15-6-4-14(20)5-7-15/h3-8,11,17H,2,9-10H2,1H3
• InChIKey: RQALVIYDMVWHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-2-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
• Synonyms: ETHYL 2-(4-FLUORO-PHENYL)-6-CHLORO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7850394
• LogD (pH = 7.4): 4.7850394
• Log P: 4.7850394
• Molar Refractivity: 88.7776 cm^3
• Polarizability: 33.612125 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%