1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 8835
• Molecular Formular: C11H12F3N3O2
• Molecular Mass: 275.2270896
• Monoisotopic Mass: 275.0881613
• SMILES: c1(cc(ccc1N1CCNCC1)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCNCC1)C(F)(F)F
• InChI: InChI=1S/C11H12F3N3O2/c12-11(13,14)8-1-2-9(10(7-8)17(18)19)16-5-3-15-4-6-16/h1-2,7,15H,3-6H2
• InChIKey: YOBUPGXTLFRIJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
• Synonyms: 1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine; N-[2-Nitro-4-(trifluoromethyl)phenyl]piperazine; 3-Nitro-4-(piperazin-1-yl)benzotrifluoride; N-[2-Nitro-4-(trifluoromethyl)phenyl]piperazine 97%

Database IDs

• CAS Number: 58315-38-1
• MDL Number: MFCD00052613
• PubChem SID: 160972142
• PubChem CID: 2771407

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58211184
• LogD (pH = 7.4): 0.9995596
• Log P: 2.363194
• Molar Refractivity: 64.5404 cm^3
• Polarizability: 22.783524 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-69°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%