1-[3-(trifluoromethyl)benzenesulfonyl]piperazine

• ChemBase ID: 233480
• Molecular Formular: C11H13F3N2O2S
• Molecular Mass: 294.2933296
• Monoisotopic Mass: 294.06498333
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=S(=O)(c1cccc(c1)C(F)(F)F)N1CCNCC1
• InChI: InChI=1S/C11H13F3N2O2S/c12-11(13,14)9-2-1-3-10(8-9)19(17,18)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2
• InChIKey: HIYPETNTYHIVOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)benzenesulfonyl]piperazine
• IUPAC Traditional name: 1-[3-(trifluoromethyl)benzenesulfonyl]piperazine
• Synonyms: 1-{[3-(trifluoromethyl)phenyl]sulfonyl}piperazine

Database IDs

• MDL Number: MFCD00227437
• PubChem SID: 164289390
• PubChem CID: 2305612

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29309586
• LogD (pH = 7.4): 1.1699581
• Log P: 1.3685489
• Molar Refractivity: 64.7384 cm^3
• Polarizability: 25.006964 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.152

Product Information

• Purity: 95%