N-(piperidin-4-yl)-N-(2,2,2-trifluoroethyl)methanesulfonamide hydrochloride

• ChemBase ID: 273945
• Molecular Formular: C8H16ClF3N2O2S
• Molecular Mass: 296.7380496
• Monoisotopic Mass: 296.0573111
• SMILES: S(=O)(=O)(N(CC(F)(F)F)C1CCNCC1)C.Cl
• Canonical SMILES: FC(CN(S(=O)(=O)C)C1CCNCC1)(F)F.Cl
• InChI: InChI=1S/C8H15F3N2O2S.ClH/c1-16(14,15)13(6-8(9,10)11)7-2-4-12-5-3-7;/h7,12H,2-6H2,1H3;1H
• InChIKey: ULFAFTXBDFBHMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperidin-4-yl)-N-(2,2,2-trifluoroethyl)methanesulfonamide hydrochloride
• IUPAC Traditional name: N-(piperidin-4-yl)-N-(2,2,2-trifluoroethyl)methanesulfonamide hydrochloride
• Synonyms: N-(piperidin-4-yl)-N-(2,2,2-trifluoroethyl)methanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD18785582
• PubChem SID: 164329855
• PubChem CID: 54592982

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7090735
• LogD (pH = 7.4): -3.0221221
• Log P: -0.48904297
• Molar Refractivity: 53.4668 cm^3
• Polarizability: 21.125229 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): -0.207

Product Information

• Purity: 95%