1,1,1-trifluoro-N-(1-methyl-1,2,3,4-tetrahydroquinolin-7-yl)methanesulfonamide

• ChemBase ID: 796976
• Molecular Formular: C11H13F3N2O2S
• Molecular Mass: 294.2933296
• Monoisotopic Mass: 294.06498333
• SMILES: C(S(=O)(=O)Nc1cc2c(cc1)CCCN2C)(F)(F)F
• Canonical SMILES: CN1CCCc2c1cc(cc2)NS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C11H13F3N2O2S/c1-16-6-2-3-8-4-5-9(7-10(8)16)15-19(17,18)11(12,13)14/h4-5,7,15H,2-3,6H2,1H3
• InChIKey: LGTDNGCHLBWUPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-N-(1-methyl-1,2,3,4-tetrahydroquinolin-7-yl)methanesulfonamide
• IUPAC Traditional name: 1,1,1-trifluoro-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methanesulfonamide
• Synonyms: 1,1,1-Trifluoro-N-(1-Methyl-1,2,3,4-tetrahydroquinolin-7-yl)MethanesulfonaMide

Database IDs

• CAS Number: 304690-95-7

CALCULATED PROPERTIES

• Acid pKa: 4.5545964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2996936
• LogD (pH = 7.4): 2.1078794
• Log P: 2.471775
• Molar Refractivity: 65.5308 cm^3
• Polarizability: 24.639912 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%