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

• ChemBase ID: 93867
• Molecular Formular: C12H11F3N2S
• Molecular Mass: 272.2893496
• Monoisotopic Mass: 272.05950402
• SMILES: n1c(cc(c2ccccc12)SCCN)C(F)(F)F
• Canonical SMILES: NCCSc1cc(nc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C12H11F3N2S/c13-12(14,15)11-7-10(18-6-5-16)8-3-1-2-4-9(8)17-11/h1-4,7H,5-6,16H2
• InChIKey: SIVFTOISFTWFPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-aminoethyl)sulfanyl]-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-[(2-aminoethyl)sulfanyl]-2-(trifluoromethyl)quinoline
• Synonyms: 2-{[2-(trifluoromethyl)-4-quinolyl]thio}ethylamine; 2-{[2-(Trifluoromethyl)quinolin-4-yl]thio}ethylamine; 4-[(2-Aminoethyl)thio]-2-(trifluoromethyl)quinoline 97%

Database IDs

• CAS Number: 175203-50-6
• MDL Number: MFCD00174223
• PubChem SID: 162080524
• PubChem CID: 2735907

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.021945471
• LogD (pH = 7.4): 0.9157898
• Log P: 2.9661472
• Molar Refractivity: 66.4929 cm^3
• Polarizability: 26.152397 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98°C

Safety Information

• Storage Warning: Irritant/Stench

Product Information

• Purity: 97%