1-[2-(4-fluorophenoxy)ethyl]piperazine

• ChemBase ID: 15777
• Molecular Formular: C12H17FN2O
• Molecular Mass: 224.2745832
• Monoisotopic Mass: 224.13249139
• SMILES: c1c(ccc(c1)OCCN1CCNCC1)F
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCNCC1
• InChI: InChI=1S/C12H17FN2O/c13-11-1-3-12(4-2-11)16-10-9-15-7-5-14-6-8-15/h1-4,14H,5-10H2
• InChIKey: IHVXZESETSWDAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenoxy)ethyl]piperazine
• IUPAC Traditional name: 1-[2-(4-fluorophenoxy)ethyl]piperazine
• Synonyms: 1-[2-(4-Fluorophenoxy)ethyl]piperazine

Database IDs

• CAS Number: 77602-92-7
• MDL Number: MFCD04211513
• PubChem SID: 160979084
• PubChem CID: 895027

CALCULATED PROPERTIES

• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7167665
• LogD (pH = 7.4): -0.39068893
• Log P: 1.4409926
• Molar Refractivity: 61.5121 cm^3
• Polarizability: 24.031975 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false