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

• ChemBase ID: 100410
• Molecular Formular: C13H13F3N2S
• Molecular Mass: 286.3159296
• Monoisotopic Mass: 286.07515409
• SMILES: n1c(cc(c2c1ccc(c2)C)SCCN)C(F)(F)F
• Canonical SMILES: NCCSc1cc(nc2c1cc(C)cc2)C(F)(F)F
• InChI: InChI=1S/C13H13F3N2S/c1-8-2-3-10-9(6-8)11(19-5-4-17)7-12(18-10)13(14,15)16/h2-3,6-7H,4-5,17H2,1H3
• InChIKey: BBMCLMUUDPOABI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04038214
• PubChem SID: 162086468
• PubChem CID: 2737668

CALCULATED PROPERTIES

• Log P: 3.4795685
• Molar Refractivity: 71.5341 cm^3
• Polarizability: 27.906418 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4913652
• LogD (pH = 7.4): 1.4282548

PROPERTIES

Safety Information

• Storage Warning: Irritant/Stench