2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 22042
• Molecular Formular: C12H16FN3O3
• Molecular Mass: 269.2721432
• Monoisotopic Mass: 269.11756961
• SMILES: c1(cc(c(cc1)N1CCN(CC1)CCO)F)[N+](=O)[O-]
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cc1F)[N+](=O)[O-]
• InChI: InChI=1S/C12H16FN3O3/c13-11-9-10(16(18)19)1-2-12(11)15-5-3-14(4-6-15)7-8-17/h1-2,9,17H,3-8H2
• InChIKey: ABLMDFNXFVHPPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-(2-Fluoro-4-nitrophenyl)piperazin-1-yl]-ethanol; 2-[4-(2-Fluoro-4-nitrophenyl)piperazin-1-yl]ethanol; 1-(2-Hydroxyethyl)-4-(2-fluoro-4-nitrophenyl)piperazine

Database IDs

• MDL Number: MFCD08692441
• PubChem SID: 160985349
• PubChem CID: 26597398

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.02630316
• LogD (pH = 7.4): 1.2286493
• Log P: 1.3209934
• Molar Refractivity: 70.3701 cm^3
• Polarizability: 25.567844 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-85°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false