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

• ChemBase ID: 307190
• Molecular Formular: C11H13FN2O
• Molecular Mass: 208.2321232
• Monoisotopic Mass: 208.10119127
• SMILES: N1(C(=O)CNCC1)Cc1c(F)cccc1
• Canonical SMILES: O=C1CNCCN1Cc1ccccc1F
• InChI: InChI=1S/C11H13FN2O/c12-10-4-2-1-3-9(10)8-14-6-5-13-7-11(14)15/h1-4,13H,5-8H2
• InChIKey: VDTMKYQLLVZDID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 893747-85-8
• MDL Number: MFCD06803970

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9335191
• LogD (pH = 7.4): 0.46046424
• Log P: 0.62116444
• Molar Refractivity: 55.2536 cm^3
• Polarizability: 21.212225 Å^3
• Polar Surface Area: 32.34 Å^2