4-[(2-aminoethyl)sulfanyl]-8-fluoro-2-(trifluoromethyl)quinoline

• ChemBase ID: 100415
• Molecular Formular: C12H10F4N2S
• Molecular Mass: 290.2798128
• Monoisotopic Mass: 290.05008221
• SMILES: n1c(cc(c2c1c(ccc2)F)SCCN)C(F)(F)F
• Canonical SMILES: NCCSc1cc(nc2c1cccc2F)C(F)(F)F
• InChI: InChI=1S/C12H10F4N2S/c13-8-3-1-2-7-9(19-5-4-17)6-10(12(14,15)16)18-11(7)8/h1-3,6H,4-5,17H2
• InChIKey: ORBZAAFUCWIVQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-aminoethyl)sulfanyl]-8-fluoro-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-[(2-aminoethyl)sulfanyl]-8-fluoro-2-(trifluoromethyl)quinoline
• Synonyms: 4-(2-Aminoethylthio)-8-fluoro-2-(trifluoromethyl)quinoline 97%

Database IDs

• MDL Number: MFCD04038213
• PubChem SID: 162086669
• PubChem CID: 2737666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12068576
• LogD (pH = 7.4): 1.0577552
• Log P: 3.108849
• Molar Refractivity: 66.7093 cm^3
• Polarizability: 25.929764 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