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

• ChemBase ID: 66279
• Molecular Formular: C11H12F3N3O2
• Molecular Mass: 275.2270896
• Monoisotopic Mass: 275.0881613
• SMILES: N1(CCNCC1)c1c(cc(cc1)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(F)(F)F)N1CCNCC1
• InChI: InChI=1S/C11H12F3N3O2/c12-11(13,14)9-7-8(17(18)19)1-2-10(9)16-5-3-15-4-6-16/h1-2,7,15H,3-6H2
• InChIKey: KMGDPTUNJDHJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine
• Synonyms: 5-Nitro-2-(piperazin-1-yl)benzotrifluoride; 1-(4-Nitro-2-(trifluoromethyl)phenyl)piperazine; 1-[4-Nitro-2-(trifluoromethyl)phenyl]piperazine

Database IDs

• CAS Number: 381242-61-1
• MDL Number: MFCD01933012
• PubChem SID: 162032018
• PubChem CID: 2771413

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5933469
• LogD (pH = 7.4): 0.9778011
• Log P: 2.363194
• Molar Refractivity: 63.5362 cm^3
• Polarizability: 22.781767 Å^3
• Polar Surface Area: 58.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 97%