1-[(4-fluorophenyl)methyl]piperazin-2-one

• ChemBase ID: 306770
• Molecular Formular: C11H13FN2O
• Molecular Mass: 208.2321232
• Monoisotopic Mass: 208.10119127
• SMILES: N1(C(=O)CNCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCNCC1=O
• InChI: InChI=1S/C11H13FN2O/c12-10-3-1-9(2-4-10)8-14-6-5-13-7-11(14)15/h1-4,13H,5-8H2
• InChIKey: SXKHEFKMEKHLAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]piperazin-2-one
• Synonyms: 1-(4-fluorobenzyl)piperazin-2-one

Database IDs

• CAS Number: 309915-37-5
• MDL Number: MFCD08669780

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.93352026
• LogD (pH = 7.4): 0.46046388
• Log P: 0.62116444
• Molar Refractivity: 55.2536 cm^3
• Polarizability: 21.21237 Å^3
• Polar Surface Area: 32.34 Å^2