1-(2-fluoro-4-nitrophenyl)-4-methylpiperazine

• ChemBase ID: 41908
• Molecular Formular: C11H14FN3O2
• Molecular Mass: 239.2461632
• Monoisotopic Mass: 239.10700492
• SMILES: C1CN(CCN1c1c(cc(cc1)[N+](=O)[O-])F)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1F)[N+](=O)[O-]
• InChI: InChI=1S/C11H14FN3O2/c1-13-4-6-14(7-5-13)11-3-2-9(15(16)17)8-10(11)12/h2-3,8H,4-7H2,1H3
• InChIKey: UWZIHNDVFUJRHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-4-nitrophenyl)-4-methylpiperazine
• IUPAC Traditional name: 1-(2-fluoro-4-nitrophenyl)-4-methylpiperazine
• Synonyms: 1-(2-Fluoro-4-nitrophenyl)-4-methylpiperazine

Database IDs

• CAS Number: 221198-29-4
• MDL Number: MFCD02633484
• PubChem SID: 162046671
• PubChem CID: 2783054

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.56985587
• LogD (pH = 7.4): 1.8846588
• Log P: 2.0110953
• Molar Refractivity: 64.0778 cm^3
• Polarizability: 23.066412 Å^3
• Polar Surface Area: 52.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 72 °C; 71-72°C

Safety Information

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

Product Information

• Purity: >95%