2-{[2-(Trifluoromethyl)quinolin-4-yl]amino}ethanethiol

• Catalog: OFC1065076109
• CAS: 1065076-10-9
• Category: Fluorinated Quinolines
• Synonyms: 4-[(2-Mercaptoethyl)amino]-2-(trifluoromethyl)quinoline
• MDL Number: MFCD11101421

• IUPAC Name: 2-[[2-(trifluoromethyl)quinolin-4-yl]amino]ethanethiol
• InChI: InChI=1S/C12H11F3N2S/c13-12(14,15)11-7-10(16-5-6-18)8-3-1-2-4-9(8)17-11/h1-4,7,18H,5-6H2,(H,16,17)
• InChI Key: POAJVTSNBNZECZ-UHFFFAOYSA-N
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CC(=N2)C(F)(F)F)NCCS

• Molecular Formula: C12H11F3N2S
• Molecular Weight: 272.29

• XLogP3-AA: 3.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 272.05950402 g/mol
• Monoisotopic Mass: 272.05950402 g/mol
• Topological Polar Surface Area: 25.9Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 273