1-[4-bromo-3-(trifluoromethyl)benzenesulfonyl]piperidine

• ChemBase ID: 290572
• Molecular Formular: C12H13BrF3NO2S
• Molecular Mass: 372.2013296
• Monoisotopic Mass: 370.98024632
• SMILES: O=S(=O)(N1CCCCC1)c1ccc(Br)c(C(F)(F)F)c1
• Canonical SMILES: Brc1ccc(cc1C(F)(F)F)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C12H13BrF3NO2S/c13-11-5-4-9(8-10(11)12(14,15)16)20(18,19)17-6-2-1-3-7-17/h4-5,8H,1-3,6-7H2
• InChIKey: HVQPWCCSTIBZKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-bromo-3-(trifluoromethyl)benzenesulfonyl]piperidine
• IUPAC Traditional name: 1-[4-bromo-3-(trifluoromethyl)benzenesulfonyl]piperidine
• Synonyms: 1-((4-Bromo-3-(trifluoromethyl)phenyl)sulfonyl)piperidine

Database IDs

• CAS Number: 1065074-37-4
• PubChem SID: 180676103
• PubChem CID: 46738963

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.523596
• LogD (pH = 7.4): 3.523596
• Log P: 3.523596
• Molar Refractivity: 73.7478 cm^3
• Polarizability: 28.367126 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%