benzyl N-[2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]carbamate

• ChemBase ID: 795970
• Molecular Formular: C20H21F3N2O2
• Molecular Mass: 378.3881496
• Monoisotopic Mass: 378.15551258
• SMILES: N(C(=O)OCc1ccccc1)C1c2c(ccc(c2)C(F)(F)F)NC(C1)CC
• Canonical SMILES: CCC1CC(NC(=O)OCc2ccccc2)c2c(N1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C20H21F3N2O2/c1-2-15-11-18(25-19(26)27-12-13-6-4-3-5-7-13)16-10-14(20(21,22)23)8-9-17(16)24-15/h3-10,15,18,24H,2,11-12H2,1H3,(H,25,26)
• InChIKey: QFJHZASJTPGNGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
• IUPAC Traditional name: benzyl N-[2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
• Synonyms: (2-ethyl-6-trifluoromethyl-1,2,3,4-tetrahydro-quinolin-4-yl)-carbamic acid benzyl ester

Database IDs

• CAS Number: 474645-96-0

CALCULATED PROPERTIES

• Acid pKa: 12.722668
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.490639
• LogD (pH = 7.4): 4.499436
• Log P: 4.499551
• Molar Refractivity: 97.8883 cm^3
• Polarizability: 36.145443 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%