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

• ChemBase ID: 100414
• Molecular Formular: C12H10ClF3N2S
• Molecular Mass: 306.7344096
• Monoisotopic Mass: 306.02053167
• SMILES: n1c(cc(c2c1c(ccc2)Cl)SCCN)C(F)(F)F
• Canonical SMILES: NCCSc1cc(nc2c1cccc2Cl)C(F)(F)F
• InChI: InChI=1S/C12H10ClF3N2S/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: IRQZFVIYTYIYIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04038211
• PubChem SID: 162086620
• PubChem CID: 2737663

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5821037
• LogD (pH = 7.4): 1.5197797
• Log P: 3.5701919
• Molar Refractivity: 71.2977 cm^3
• Polarizability: 28.112059 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