1-trifluoromethanesulfonylpiperidin-4-amine

• ChemBase ID: 236999
• Molecular Formular: C6H11F3N2O2S
• Molecular Mass: 232.2239496
• Monoisotopic Mass: 232.04933326
• SMILES: S(=O)(=O)(C(F)(F)F)N1CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C6H11F3N2O2S/c7-6(8,9)14(12,13)11-3-1-5(10)2-4-11/h5H,1-4,10H2
• InChIKey: STUGVNMGOOCBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-trifluoromethanesulfonylpiperidin-4-amine
• IUPAC Traditional name: 1-trifluoromethanesulfonylpiperidin-4-amine
• Synonyms: 1-(trifluoromethane)sulfonylpiperidin-4-amine

Database IDs

• MDL Number: MFCD12137353
• PubChem SID: 164292909
• PubChem CID: 43556400

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.786067
• LogD (pH = 7.4): -2.2157414
• Log P: 0.23169103
• Molar Refractivity: 43.6925 cm^3
• Polarizability: 17.570433 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.297

Product Information

• Purity: 95%