(1-difluoromethanesulfonylpiperidin-4-yl)methanamine hydrochloride

• ChemBase ID: 274001
• Molecular Formular: C7H15ClF2N2O2S
• Molecular Mass: 264.7210064
• Monoisotopic Mass: 264.05108285
• SMILES: S(=O)(=O)(N1CCC(CC1)CN)C(F)F.Cl
• Canonical SMILES: NCC1CCN(CC1)S(=O)(=O)C(F)F.Cl
• InChI: InChI=1S/C7H14F2N2O2S.ClH/c8-7(9)14(12,13)11-3-1-6(5-10)2-4-11;/h6-7H,1-5,10H2;1H
• InChIKey: BYDWNRFQQJMGPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-difluoromethanesulfonylpiperidin-4-yl)methanamine hydrochloride
• IUPAC Traditional name: (1-difluoromethanesulfonylpiperidin-4-yl)methanamine hydrochloride
• Synonyms: [1-(difluoromethane)sulfonylpiperidin-4-yl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD18785599
• PubChem SID: 164329911
• PubChem CID: 54592998

CALCULATED PROPERTIES

• Acid pKa: 12.387953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8331218
• LogD (pH = 7.4): -2.220614
• Log P: 0.18244244
• Molar Refractivity: 48.4617 cm^3
• Polarizability: 19.424675 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): -0.341

Product Information

• Purity: 95%