1-(4-fluorobenzenesulfonyl)piperidin-4-amine hydrochloride

• ChemBase ID: 50942
• Molecular Formular: C11H16ClFN2O2S
• Molecular Mass: 294.7733432
• Monoisotopic Mass: 294.06050466
• SMILES: S(=O)(=O)(N1CCC(CC1)N)c1ccc(cc1)F.Cl
• Canonical SMILES: NC1CCN(CC1)S(=O)(=O)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C11H15FN2O2S.ClH/c12-9-1-3-11(4-2-9)17(15,16)14-7-5-10(13)6-8-14;/h1-4,10H,5-8,13H2;1H
• InChIKey: UDCXEMWFJYAHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorobenzenesulfonyl)piperidin-4-amine hydrochloride
• IUPAC Traditional name: 1-(4-fluorobenzenesulfonyl)piperidin-4-amine hydrochloride
• Synonyms: 1-(4-Fluoro-benzenesulfonyl)-piperidin-4-ylamine hydrochloride

Database IDs

• CAS Number: 442124-75-6
• MDL Number: MFCD08690155
• PubChem SID: 162055705
• PubChem CID: 53400929

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6372492
• LogD (pH = 7.4): -2.066917
• Log P: 0.38050845
• Molar Refractivity: 63.6075 cm^3
• Polarizability: 25.323116 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false