2-{[2-(trifluoromethyl)quinolin-4-yl]amino}ethane-1-thiol

• ChemBase ID: 93725
• Molecular Formular: C12H11F3N2S
• Molecular Mass: 272.2893496
• Monoisotopic Mass: 272.05950402
• SMILES: n1c(cc(c2ccccc12)NCCS)C(F)(F)F
• Canonical SMILES: SCCNc1cc(nc2c1cccc2)C(F)(F)F
• 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)
• InChIKey: POAJVTSNBNZECZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(trifluoromethyl)quinolin-4-yl]amino}ethane-1-thiol
• IUPAC Traditional name: 2-{[2-(trifluoromethyl)quinolin-4-yl]amino}ethanethiol
• Synonyms: 4-[(2-Mercaptoethyl)amino]-2-(trifluoromethyl)quinoline; 2-{[2-(Trifluoromethyl)quinolin-4-yl]amino}ethanethiol

Database IDs

• PubChem SID: 162104914
• PubChem CID: 45933602

CALCULATED PROPERTIES

• Acid pKa: 10.072331
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.223581
• LogD (pH = 7.4): 3.2712255
• Log P: 3.2727373
• Molar Refractivity: 68.2497 cm^3
• Polarizability: 25.787228 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic