5-(piperidine-1-sulfonyl)-2-(2,2,2-trifluoroethoxy)aniline

• ChemBase ID: 231905
• Molecular Formular: C13H17F3N2O3S
• Molecular Mass: 338.3458896
• Monoisotopic Mass: 338.09119807
• SMILES: S(=O)(=O)(c1cc(c(OCC(F)(F)F)cc1)N)N1CCCCC1
• Canonical SMILES: Nc1cc(ccc1OCC(F)(F)F)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C13H17F3N2O3S/c14-13(15,16)9-21-12-5-4-10(8-11(12)17)22(19,20)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7,9,17H2
• InChIKey: KKIQHUJNMCMCMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidine-1-sulfonyl)-2-(2,2,2-trifluoroethoxy)aniline
• IUPAC Traditional name: 5-(piperidine-1-sulfonyl)-2-(2,2,2-trifluoroethoxy)aniline
• Synonyms: 5-(Piperidine-1-sulfonyl)-2-(2,2,2-trifluoro-ethoxy)-phenylamine

Database IDs

• MDL Number: MFCD04610255
• PubChem SID: 164287815
• PubChem CID: 3718520

CALCULATED PROPERTIES

• Acid pKa: 19.855808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8452779
• LogD (pH = 7.4): 1.8454912
• Log P: 1.8454939
• Molar Refractivity: 76.765 cm^3
• Polarizability: 29.044956 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.324

Product Information

• Purity: 95%