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

• ChemBase ID: 61485
• Molecular Formular: C12H18ClFN2O2S
• Molecular Mass: 308.7999232
• Monoisotopic Mass: 308.07615473
• SMILES: c1c(cc(c(c1)NC1CCNCC1)F)S(=O)(=O)C.Cl
• Canonical SMILES: Fc1cc(ccc1NC1CCNCC1)S(=O)(=O)C.Cl
• InChI: InChI=1S/C12H17FN2O2S.ClH/c1-18(16,17)10-2-3-12(11(13)8-10)15-9-4-6-14-7-5-9;/h2-3,8-9,14-15H,4-7H2,1H3;1H
• InChIKey: DPOCMQDENCVJGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08567945
• PubChem SID: 162027226
• PubChem CID: 44890804

CALCULATED PROPERTIES

• Acid pKa: 14.157536
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.131172
• LogD (pH = 7.4): -2.2530186
• Log P: 0.07279261
• Molar Refractivity: 70.6282 cm^3
• Polarizability: 27.157976 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false