2-{[8-(Trifluoromethyl)quinolin-4-yl]amino}ethanethiol

• Catalog: OFC1065076245
• CAS: 1065076-24-5
• Category: Fluorinated Quinolines
• Synonyms: 4-[(2-Mercaptoethyl)amino]-8-(trifluoromethyl)quinoline
• MDL Number: MFCD11101427

• IUPAC Name: 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]ethanethiol
• InChI: InChI=1S/C12H11F3N2S/c13-12(14,15)9-3-1-2-8-10(16-6-7-18)4-5-17-11(8)9/h1-5,18H,6-7H2,(H,16,17)
• InChI Key: CFAVLBQTJRINFY-UHFFFAOYSA-N
• Isomeric SMILES: C1=CC2=C(C=CN=C2C(=C1)C(F)(F)F)NCCS

• Molecular Formula: C12H11F3N2S
• Molecular Weight: 272.29

• XLogP3-AA: 3.3
• 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