1-[1-(3-fluorophenyl)ethyl]piperazine dihydrochloride

• ChemBase ID: 270147
• Molecular Formular: C12H19Cl2FN2
• Molecular Mass: 281.1970632
• Monoisotopic Mass: 280.0909322
• SMILES: N1(C(c2cc(F)ccc2)C)CCNCC1.Cl.Cl
• Canonical SMILES: Fc1cccc(c1)C(N1CCNCC1)C.Cl.Cl
• InChI: InChI=1S/C12H17FN2.2ClH/c1-10(15-7-5-14-6-8-15)11-3-2-4-12(13)9-11;;/h2-4,9-10,14H,5-8H2,1H3;2*1H
• InChIKey: APIUQBPSRGTZBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17167218
• PubChem SID: 164326057
• PubChem CID: 50988310

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2243
• LogD (pH = 7.4): 0.10448747
• Log P: 1.9379911
• Molar Refractivity: 59.9913 cm^3
• Polarizability: 23.345814 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 2.327

Product Information

• Purity: 95%