1-(4-fluoro-2-methanesulfonylphenyl)-3-methylpiperazine hydrochloride

• ChemBase ID: 22461
• Molecular Formular: C12H18ClFN2O2S
• Molecular Mass: 308.7999232
• Monoisotopic Mass: 308.07615473
• SMILES: N1(CC(NCC1)C)c1c(cc(cc1)F)S(=O)(=O)C.Cl
• Canonical SMILES: CC1NCCN(C1)c1ccc(cc1S(=O)(=O)C)F.Cl
• InChI: InChI=1S/C12H17FN2O2S.ClH/c1-9-8-15(6-5-14-9)11-4-3-10(13)7-12(11)18(2,16)17;/h3-4,7,9,14H,5-6,8H2,1-2H3;1H
• InChIKey: FHQBMGNPPKNWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-2-methanesulfonylphenyl)-3-methylpiperazine hydrochloride
• IUPAC Traditional name: 1-(4-fluoro-2-methanesulfonylphenyl)-3-methylpiperazine hydrochloride
• Synonyms: 1-[4-Fluoro-2-(methylsulfonyl)phenyl]-3-methylpiperazine hydrochloride

Database IDs

• MDL Number: MFCD09835165
• PubChem SID: 160985768
• PubChem CID: 45156872

CALCULATED PROPERTIES

• Acid pKa: 19.653494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9568609
• LogD (pH = 7.4): -0.3397426
• Log P: 0.9449468
• Molar Refractivity: 69.8808 cm^3
• Polarizability: 27.158379 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false