1-[5-bromo-2-(piperazin-1-yl)-1,3-thiazol-4-yl]-2,2,2-trifluoroethan-1-one

• ChemBase ID: 286162
• Molecular Formular: C9H9BrF3N3OS
• Molecular Mass: 344.1514696
• Monoisotopic Mass: 342.96017958
• SMILES: c1(nc(sc1Br)N1CCNCC1)C(=O)C(F)(F)F
• Canonical SMILES: Brc1sc(nc1C(=O)C(F)(F)F)N1CCNCC1
• InChI: InChI=1S/C9H9BrF3N3OS/c10-7-5(6(17)9(11,12)13)15-8(18-7)16-3-1-14-2-4-16/h14H,1-4H2
• InChIKey: GXPBXOWMTKJSDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-bromo-2-(piperazin-1-yl)-1,3-thiazol-4-yl]-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-[5-bromo-2-(piperazin-1-yl)-1,3-thiazol-4-yl]-2,2,2-trifluoroethanone
• Synonyms: 1-[5-bromo-2-(piperazin-1-yl)-1,3-thiazol-4-yl]-2,2,2-trifluoroethan-1-one

Database IDs

• MDL Number: MFCD21602731
• PubChem SID: 180671693
• PubChem CID: 73994821

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06494654
• LogD (pH = 7.4): 1.7240025
• Log P: 2.8989792
• Molar Refractivity: 63.7474 cm^3
• Polarizability: 23.965893 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.87

Product Information

• Purity: 95%