tert-butyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase ID: 288209
• Molecular Formular: C15H18F3NO2
• Molecular Mass: 301.3041296
• Monoisotopic Mass: 301.12896348
• SMILES: O=C(N1Cc2c(ccc(C(F)(F)F)c2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C15H18F3NO2/c1-14(2,3)21-13(20)19-7-6-10-4-5-12(15(16,17)18)8-11(10)9-19/h4-5,8H,6-7,9H2,1-3H3
• InChIKey: OIHPOPICHOVJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• Synonyms: tert-Butyl 7-(trifluoromethyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate

Database IDs

• CAS Number: 1257855-77-8
• MDL Number: MFCD12923110
• PubChem SID: 180673740
• PubChem CID: 57366402

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7325246
• LogD (pH = 7.4): 3.7325246
• Log P: 3.7325246
• Molar Refractivity: 73.5844 cm^3
• Polarizability: 27.34164 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%