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

• ChemBase ID: 47730
• Molecular Formular: C12H18FN3O
• Molecular Mass: 239.2892232
• Monoisotopic Mass: 239.14339043
• SMILES: N1(c2c(cc(cc2)F)N)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cc1N)F
• InChI: InChI=1S/C12H18FN3O/c13-10-1-2-12(11(14)9-10)16-5-3-15(4-6-16)7-8-17/h1-2,9,17H,3-8,14H2
• InChIKey: PZJLYZOAPXOEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-amino-4-fluorophenyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-amino-4-fluorophenyl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-(2-Amino-4-fluorophenyl)-1-piperazinyl]-1-ethanol

Database IDs

• MDL Number: MFCD12421864
• PubChem SID: 162052493
• PubChem CID: 43501347

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4475521
• LogD (pH = 7.4): 0.19338192
• Log P: 0.5520832
• Molar Refractivity: 67.7458 cm^3
• Polarizability: 24.751638 Å^3
• Polar Surface Area: 52.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false