4-[(2-aminoethyl)sulfanyl]-6-fluoro-2-(trifluoromethyl)quinoline

• ChemBase ID: 100411
• Molecular Formular: C12H10F4N2S
• Molecular Mass: 290.2798128
• Monoisotopic Mass: 290.05008221
• SMILES: n1c(cc(c2c1ccc(c2)F)SCCN)C(F)(F)F
• Canonical SMILES: NCCSc1cc(nc2c1cc(F)cc2)C(F)(F)F
• InChI: InChI=1S/C12H10F4N2S/c13-7-1-2-9-8(5-7)10(19-4-3-17)6-11(18-9)12(14,15)16/h1-2,5-6H,3-4,17H2
• InChIKey: YAAIOZAFRUBLNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-aminoethyl)sulfanyl]-6-fluoro-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-[(2-aminoethyl)sulfanyl]-6-fluoro-2-(trifluoromethyl)quinoline
• Synonyms: 4-(2-Aminoethylthio)-6-fluoro-2-(trifluoromethyl)quinoline 97%

Database IDs

• MDL Number: MFCD04038212
• PubChem SID: 162086533
• PubChem CID: 2737665

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12074158
• LogD (pH = 7.4): 1.0582727
• Log P: 3.108849
• Molar Refractivity: 66.7093 cm^3
• Polarizability: 25.924212 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Stench