1-[4-nitro-3-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 21980
• Molecular Formular: C11H12F3N3O2
• Molecular Mass: 275.2270896
• Monoisotopic Mass: 275.0881613
• SMILES: c1(c(ccc(c1)N1CCNCC1)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C(F)(F)F)N1CCNCC1
• InChI: InChI=1S/C11H12F3N3O2/c12-11(13,14)9-7-8(1-2-10(9)17(18)19)16-5-3-15-4-6-16/h1-2,7,15H,3-6H2
• InChIKey: GGXGAQDEUXECHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-nitro-3-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 1-[4-nitro-3-(trifluoromethyl)phenyl]piperazine
• Synonyms: 2-Nitro-5-(piperazin-1-yl)benzotrifluoride; 4-(Piperazin-1-yl)-2-(trifluoromethyl)nitrobenzene; 1-[4-Nitro-3-(trifluoromethyl)phenyl]piperazine

Database IDs

• CAS Number: 153204-82-1
• MDL Number: MFCD04973339
• PubChem SID: 160985287
• PubChem CID: 2782945

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.61402637
• LogD (pH = 7.4): 0.93602383
• Log P: 2.363194
• Molar Refractivity: 64.5404 cm^3
• Polarizability: 22.782034 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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