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

• ChemBase ID: 269080
• Molecular Formular: C11H13ClF3N3O2
• Molecular Mass: 311.6880296
• Monoisotopic Mass: 311.06483901
• SMILES: c1(C(F)(F)F)c(N2CCNCC2)ccc([N+](=O)[O-])c1.Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(F)(F)F)N1CCNCC1.Cl
• InChI: InChI=1S/C11H12F3N3O2.ClH/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;1H
• InChIKey: JCCCKZPLILRFOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine hydrochloride
• IUPAC Traditional name: 1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine hydrochloride
• Synonyms: 1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD01907129
• PubChem SID: 164324990
• PubChem CID: 2771412

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.59607464
• LogD (pH = 7.4): 0.9724228
• Log P: 2.363194
• Molar Refractivity: 64.5404 cm^3
• Polarizability: 22.781767 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.681

Product Information

• Purity: 95%