2-(piperazin-1-yl)-6-(trifluoromethoxy)-1,3-benzothiazole

• ChemBase ID: 117646
• Molecular Formular: C12H12F3N3OS
• Molecular Mass: 303.3033896
• Monoisotopic Mass: 303.06531768
• SMILES: c1(nc2c(s1)cc(OC(F)(F)F)cc2)N1CCNCC1
• Canonical SMILES: FC(Oc1ccc2c(c1)sc(n2)N1CCNCC1)(F)F
• InChI: InChI=1S/C12H12F3N3OS/c13-12(14,15)19-8-1-2-9-10(7-8)20-11(17-9)18-5-3-16-4-6-18/h1-2,7,16H,3-6H2
• InChIKey: IFWQLRCODRPXKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-6-(trifluoromethoxy)-1,3-benzothiazole
• IUPAC Traditional name: 2-(piperazin-1-yl)-6-(trifluoromethoxy)-1,3-benzothiazole
• Synonyms: 2-piperazin-1-yl-6-(trifluoromethoxy)-1,3-benzothiazole

Database IDs

• MDL Number: MFCD16631832
• PubChem SID: 162102668
• PubChem CID: 45496639

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89577496
• LogD (pH = 7.4): 2.5110056
• Log P: 3.8009489
• Molar Refractivity: 64.8563 cm^3
• Polarizability: 26.741978 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.92876

Product Information

• Purity: 95+%