2-[1-(4-fluorobenzenesulfonyl)piperidin-4-yl]ethan-1-amine hydrochloride

• ChemBase ID: 37813
• Molecular Formular: C13H20ClFN2O2S
• Molecular Mass: 322.8265032
• Monoisotopic Mass: 322.09180479
• SMILES: C1CN(CCC1CCN)S(=O)(=O)c1ccc(cc1)F.Cl
• Canonical SMILES: NCCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C13H19FN2O2S.ClH/c14-12-1-3-13(4-2-12)19(17,18)16-9-6-11(5-8-15)7-10-16;/h1-4,11H,5-10,15H2;1H
• InChIKey: PFRYTYJOXOROJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-fluorobenzenesulfonyl)piperidin-4-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[1-(4-fluorobenzenesulfonyl)piperidin-4-yl]ethanamine hydrochloride
• Synonyms: (2-{1-[(4-Fluorophenyl)sulfonyl]piperidin-4-yl}ethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD12028320
• PubChem SID: 161001120
• PubChem CID: 46737016

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8160913
• LogD (pH = 7.4): -1.391312
• Log P: 1.2077241
• Molar Refractivity: 73.1035 cm^3
• Polarizability: 28.982841 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false