(1-trifluoromethanesulfonylpiperidin-4-yl)methanamine

• ChemBase ID: 273693
• Molecular Formular: C7H13F3N2O2S
• Molecular Mass: 246.2505296
• Monoisotopic Mass: 246.06498333
• SMILES: S(=O)(=O)(C(F)(F)F)N1CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C7H13F3N2O2S/c8-7(9,10)15(13,14)12-3-1-6(5-11)2-4-12/h6H,1-5,11H2
• InChIKey: RIQXPPXIZFHYMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-trifluoromethanesulfonylpiperidin-4-yl)methanamine
• IUPAC Traditional name: (1-trifluoromethanesulfonylpiperidin-4-yl)methanamine
• Synonyms: [1-(trifluoromethane)sulfonylpiperidin-4-yl]methanamine

Database IDs

• MDL Number: MFCD12086206
• PubChem SID: 164329603
• PubChem CID: 43605368

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3232722
• LogD (pH = 7.4): -1.7107605
• Log P: 0.6922918
• Molar Refractivity: 48.5105 cm^3
• Polarizability: 19.345663 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.322

Product Information

• Purity: 95%