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

• ChemBase ID: 100409
• Molecular Formular: C12H10BrF3N2S
• Molecular Mass: 351.1854096
• Monoisotopic Mass: 349.97001599
• SMILES: n1c(cc(c2c1ccc(c2)Br)SCCN)C(F)(F)F
• Canonical SMILES: NCCSc1cc(nc2c1cc(Br)cc2)C(F)(F)F
• InChI: InChI=1S/C12H10BrF3N2S/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: ODRCXBVIZHXSQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04038209
• PubChem SID: 162086999
• PubChem CID: 2737660

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7468611
• LogD (pH = 7.4): 1.6849427
• Log P: 3.7348998
• Molar Refractivity: 74.1157 cm^3
• Polarizability: 29.091742 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