1-(4-fluoro-2-methanesulfonylphenyl)-4-methylpiperazine

• ChemBase ID: 22483
• Molecular Formular: C12H17FN2O2S
• Molecular Mass: 272.3389832
• Monoisotopic Mass: 272.09947701
• SMILES: N1(CCN(CC1)C)c1c(cc(cc1)F)S(=O)(=O)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1S(=O)(=O)C)F
• InChI: InChI=1S/C12H17FN2O2S/c1-14-5-7-15(8-6-14)11-4-3-10(13)9-12(11)18(2,16)17/h3-4,9H,5-8H2,1-2H3
• InChIKey: QURSCNLXCVCJTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-2-methanesulfonylphenyl)-4-methylpiperazine
• IUPAC Traditional name: 1-(4-fluoro-2-methanesulfonylphenyl)-4-methylpiperazine
• Synonyms: 1-[(4-Fluoro-2-methylsulfonyl)phenyl]-4-methylpiperazine

Database IDs

• MDL Number: MFCD09264547
• PubChem SID: 160985790
• PubChem CID: 26598092

CALCULATED PROPERTIES

• Acid pKa: 19.65353
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.66354704
• LogD (pH = 7.4): 0.9072313
• Log P: 0.91141975
• Molar Refractivity: 70.7567 cm^3
• Polarizability: 27.15839 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99 oC

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false