1-[2-(trifluoromethyl)benzenesulfonyl]piperazine

• ChemBase ID: 231281
• Molecular Formular: C11H13F3N2O2S
• Molecular Mass: 294.2933296
• Monoisotopic Mass: 294.06498333
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)N1CCNCC1
• Canonical SMILES: O=S(=O)(c1ccccc1C(F)(F)F)N1CCNCC1
• InChI: InChI=1S/C11H13F3N2O2S/c12-11(13,14)9-3-1-2-4-10(9)19(17,18)16-7-5-15-6-8-16/h1-4,15H,5-8H2
• InChIKey: ORKWJTQNAUIMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(trifluoromethyl)benzenesulfonyl]piperazine
• IUPAC Traditional name: 1-[2-(trifluoromethyl)benzenesulfonyl]piperazine
• Synonyms: 1-(2-Trifluoromethyl-benzenesulfonyl)-piperazine

Database IDs

• MDL Number: MFCD03964731
• PubChem SID: 164287191
• PubChem CID: 2384691

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29309574
• LogD (pH = 7.4): 1.1699581
• Log P: 1.3685489
• Molar Refractivity: 64.7384 cm^3
• Polarizability: 25.008104 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.652

Product Information

• Purity: 95%