tert-butyl N-[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]carbamate

• ChemBase ID: 282319
• Molecular Formular: C15H19F3N2O2
• Molecular Mass: 316.3187696
• Monoisotopic Mass: 316.13986252
• SMILES: C(C1c2c(c(NC(=O)OC(C)(C)C)ccc2)CCN1)(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cccc2c1CCNC2C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c1-14(2,3)22-13(21)20-11-6-4-5-10-9(11)7-8-19-12(10)15(16,17)18/h4-6,12,19H,7-8H2,1-3H3,(H,20,21)
• InChIKey: MZUQLFFDWPFYSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]carbamate
• Synonyms: tert-butyl N-[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]carbamate

Database IDs

• MDL Number: MFCD17977201
• PubChem SID: 180667850
• PubChem CID: 50986468

CALCULATED PROPERTIES

• Acid pKa: 13.001874
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.470416
• LogD (pH = 7.4): 3.4969575
• Log P: 3.4973075
• Molar Refractivity: 78.0281 cm^3
• Polarizability: 28.799162 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.194

Product Information

• Purity: 95%