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

• ChemBase ID: 116954
• Molecular Formular: C12H17FN2
• Molecular Mass: 208.2751832
• Monoisotopic Mass: 208.13757677
• SMILES: C1(NCCN(C1)CC)c1cc(F)ccc1
• Canonical SMILES: CCN1CCNC(C1)c1cccc(c1)F
• InChI: InChI=1S/C12H17FN2/c1-2-15-7-6-14-12(9-15)10-4-3-5-11(13)8-10/h3-5,8,12,14H,2,6-7,9H2,1H3
• InChIKey: PPTYMQWKKFYFPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091953
• PubChem SID: 162102441
• PubChem CID: 66523637

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.91246665
• LogD (pH = 7.4): 0.80427486
• Log P: 1.9379911
• Molar Refractivity: 59.9913 cm^3
• Polarizability: 23.345623 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.864

Product Information

• Purity: 95+%