2-[4-(4-fluorophenyl)piperazin-1-yl]ethan-1-amine

• ChemBase ID: 118322
• Molecular Formular: C12H18FN3
• Molecular Mass: 223.2898232
• Monoisotopic Mass: 223.14847581
• SMILES: N1(c2ccc(cc2)F)CCN(CC1)CCN
• Canonical SMILES: NCCN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C12H18FN3/c13-11-1-3-12(4-2-11)16-9-7-15(6-5-14)8-10-16/h1-4H,5-10,14H2
• InChIKey: ARMGEGHYHDTIII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-fluorophenyl)piperazin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(4-fluorophenyl)piperazin-1-yl]ethanamine
• Synonyms: 2-[4-(4-fluorophenyl)piperazin-1-yl]ethanamine; {2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl}amine

Database IDs

• CAS Number: 27144-84-9
• MDL Number: MFCD09723204
• PubChem SID: 162090160
• PubChem CID: 20115696

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0754418
• LogD (pH = 7.4): -0.6813063
• Log P: 1.2741274
• Molar Refractivity: 64.7029 cm^3
• Polarizability: 24.490513 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.583
• Hydrophobicity(logP): 1.343

Product Information

• Purity: 95%; 95+%; 98%