1-ethyl-3-(2-fluorophenyl)piperazine

• ChemBase ID: 116981
• Molecular Formular: C12H17FN2
• Molecular Mass: 208.2751832
• Monoisotopic Mass: 208.13757677
• SMILES: C1(c2c(F)cccc2)NCCN(C1)CC
• Canonical SMILES: CCN1CCNC(C1)c1ccccc1F
• InChI: InChI=1S/C12H17FN2/c1-2-15-8-7-14-12(9-15)10-5-3-4-6-11(10)13/h3-6,12,14H,2,7-9H2,1H3
• InChIKey: XKOMEPDJYZNIHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(2-fluorophenyl)piperazine
• IUPAC Traditional name: 1-ethyl-3-(2-fluorophenyl)piperazine
• Synonyms: 1-ethyl-3-(2-fluorophenyl)piperazine

Database IDs

• MDL Number: MFCD21091960
• PubChem SID: 162102369
• PubChem CID: 13787451

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6932051
• LogD (pH = 7.4): 1.0608197
• Log P: 1.9379911
• Molar Refractivity: 59.9913 cm^3
• Polarizability: 23.345476 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.825

Product Information

• Purity: 95+%