2-{[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl}ethan-1-amine

• ChemBase ID: 115738
• Molecular Formular: C12H18FN3O2S
• Molecular Mass: 287.3536232
• Monoisotopic Mass: 287.11037605
• SMILES: S(=O)(=O)(N1CCN(c2ccc(cc2)F)CC1)CCN
• Canonical SMILES: NCCS(=O)(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C12H18FN3O2S/c13-11-1-3-12(4-2-11)15-6-8-16(9-7-15)19(17,18)10-5-14/h1-4H,5-10,14H2
• InChIKey: HFKIFXBUQRIWHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl}ethan-1-amine
• IUPAC Traditional name: 2-[4-(4-fluorophenyl)piperazin-1-ylsulfonyl]ethanamine
• Synonyms: (2-{[4-(4-Fluorophenyl)piperazin-1-yl]sulfonyl}ethyl)amine

Database IDs

• MDL Number: MFCD09743148
• PubChem SID: 162101364
• PubChem CID: 20113674

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5407317
• LogD (pH = 7.4): -0.9340776
• Log P: 0.14824975
• Molar Refractivity: 72.6989 cm^3
• Polarizability: 28.35066 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.586

Product Information

• Purity: 95+%