2-{[8-(trifluoromethyl)quinolin-4-yl]amino}ethane-1-thiol

• ChemBase ID: 93723
• Molecular Formular: C12H11F3N2S
• Molecular Mass: 272.2893496
• Monoisotopic Mass: 272.05950402
• SMILES: n1ccc(c2cccc(c12)C(F)(F)F)NCCS
• Canonical SMILES: SCCNc1ccnc2c1cccc2C(F)(F)F
• 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)
• InChIKey: CFAVLBQTJRINFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[8-(trifluoromethyl)quinolin-4-yl]amino}ethane-1-thiol
• IUPAC Traditional name: 2-{[8-(trifluoromethyl)quinolin-4-yl]amino}ethanethiol
• Synonyms: 4-[(2-Mercaptoethyl)amino]-8-(trifluoromethyl)quinoline; 2-{[8-(Trifluoromethyl)quinolin-4-yl]amino}ethanethiol

Database IDs

• PubChem SID: 162104898
• PubChem CID: 45933600

CALCULATED PROPERTIES

• Acid pKa: 10.072529
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8798902
• LogD (pH = 7.4): 2.8058043
• Log P: 2.886887
• Molar Refractivity: 68.6217 cm^3
• Polarizability: 25.78646 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic