1-(2-fluoro-4-methanesulfonylphenyl)piperidin-4-amine hydrochloride

• ChemBase ID: 15522
• Molecular Formular: C12H18ClFN2O2S
• Molecular Mass: 308.7999232
• Monoisotopic Mass: 308.07615473
• SMILES: N1(CCC(CC1)N)c1c(cc(cc1)S(=O)(=O)C)F.Cl
• Canonical SMILES: NC1CCN(CC1)c1ccc(cc1F)S(=O)(=O)C.Cl
• InChI: InChI=1S/C12H17FN2O2S.ClH/c1-18(16,17)10-2-3-12(11(13)8-10)15-6-4-9(14)5-7-15;/h2-3,8-9H,4-7,14H2,1H3;1H
• InChIKey: KAHLIXXDIVNXBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-4-methanesulfonylphenyl)piperidin-4-amine hydrochloride
• IUPAC Traditional name: 1-(2-fluoro-4-methanesulfonylphenyl)piperidin-4-amine hydrochloride
• Synonyms: N-[2-Fluoro-4-(methylsulfonyl)phenyl]-piperidin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD09064903
• PubChem SID: 160978829
• PubChem CID: 45074959

CALCULATED PROPERTIES

• Acid pKa: 19.73037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.724134
• LogD (pH = 7.4): -1.8923115
• Log P: 0.27547795
• Molar Refractivity: 70.0884 cm^3
• Polarizability: 27.15727 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%