1-ethyl-3-(4-fluorophenyl)piperazine

• ChemBase ID: 116923
• Molecular Formular: C12H17FN2
• Molecular Mass: 208.2751832
• Monoisotopic Mass: 208.13757677
• SMILES: N1(CC(NCC1)c1ccc(cc1)F)CC
• Canonical SMILES: CCN1CCNC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C12H17FN2/c1-2-15-8-7-14-12(9-15)10-3-5-11(13)6-4-10/h3-6,12,14H,2,7-9H2,1H3
• InChIKey: AZLZNHHURYNMMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(4-fluorophenyl)piperazine
• IUPAC Traditional name: 1-ethyl-3-(4-fluorophenyl)piperazine
• Synonyms: 1-ethyl-3-(4-fluorophenyl)piperazine

Database IDs

• MDL Number: MFCD21091923
• PubChem SID: 162102149
• PubChem CID: 66523648

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0719548
• LogD (pH = 7.4): 0.56504285
• Log P: 1.9379911
• Molar Refractivity: 59.9913 cm^3
• Polarizability: 23.34564 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.827

Product Information

• Purity: 95+%