1-sulfamoylpiperidin-4-yl 2,2,2-trifluoroacetate

• ChemBase ID: 255044
• Molecular Formular: C7H11F3N2O4S
• Molecular Mass: 276.2334496
• Monoisotopic Mass: 276.0391625
• SMILES: S(=O)(=O)(N1CCC(OC(=O)C(F)(F)F)CC1)N
• Canonical SMILES: O=C(C(F)(F)F)OC1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C7H11F3N2O4S/c8-7(9,10)6(13)16-5-1-3-12(4-2-5)17(11,14)15/h5H,1-4H2,(H2,11,14,15)
• InChIKey: VCJRRENNKCXIEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-sulfamoylpiperidin-4-yl 2,2,2-trifluoroacetate
• IUPAC Traditional name: 1-sulfamoylpiperidin-4-yl 2,2,2-trifluoroacetate
• Synonyms: 1-(aminosulfonyl)piperidin-4-yl trifluoroacetate

Database IDs

• MDL Number: MFCD09971394
• PubChem SID: 164310954
• PubChem CID: 28819090

CALCULATED PROPERTIES

• Acid pKa: 11.436082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6524386
• LogD (pH = 7.4): -0.65247357
• Log P: -0.65243816
• Molar Refractivity: 50.521 cm^3
• Polarizability: 20.370684 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 0.378

Product Information

• Purity: 95%