4-methyl-3-{[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonyl}aniline

• ChemBase ID: 253678
• Molecular Formular: C13H18F3N3O2S
• Molecular Mass: 337.3611296
• Monoisotopic Mass: 337.10718249
• SMILES: S(=O)(=O)(N1CCN(CC(F)(F)F)CC1)c1cc(N)ccc1C
• Canonical SMILES: FC(CN1CCN(CC1)S(=O)(=O)c1cc(N)ccc1C)(F)F
• InChI: InChI=1S/C13H18F3N3O2S/c1-10-2-3-11(17)8-12(10)22(20,21)19-6-4-18(5-7-19)9-13(14,15)16/h2-3,8H,4-7,9,17H2,1H3
• InChIKey: UUSWPGQYRLVQAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-{[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonyl}aniline
• IUPAC Traditional name: 4-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-ylsulfonyl]aniline
• Synonyms: 4-methyl-3-{[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonyl}aniline

Database IDs

• MDL Number: MFCD09383939
• PubChem SID: 164309588
• PubChem CID: 16227962

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.511998
• LogD (pH = 7.4): 1.5133231
• Log P: 1.51334
• Molar Refractivity: 79.2511 cm^3
• Polarizability: 29.740856 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.785

Product Information

• Purity: 95%