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

• ChemBase ID: 117751
• Molecular Formular: C12H16F3N3O2S
• Molecular Mass: 323.3345496
• Monoisotopic Mass: 323.09153243
• SMILES: S(=O)(=O)(N1CCN(CC(F)(F)F)CC1)c1ccc(N)cc1
• Canonical SMILES: FC(CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)N)(F)F
• InChI: InChI=1S/C12H16F3N3O2S/c13-12(14,15)9-17-5-7-18(8-6-17)21(19,20)11-3-1-10(16)2-4-11/h1-4H,5-9,16H2
• InChIKey: PVYDZMKGAWUZOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653291
• PubChem SID: 162102763
• PubChem CID: 49657894

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.99962044
• LogD (pH = 7.4): 0.9999148
• Log P: 0.9999186
• Molar Refractivity: 74.2099 cm^3
• Polarizability: 28.002058 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.26776

Product Information

• Purity: 95+%