1-[3-(trifluoromethyl)phenyl](2,2,3,3,5,5,6,6-2H8)piperazine hydrochloride

• ChemBase ID: 179120
• Molecular Formular: C11H14ClF3N2
• Molecular Mass: 266.6904696
• Monoisotopic Mass: 266.0797608
• SMILES: N1(CCNCC1)c1cccc(c1)C(F)(F)F.Cl
• Canonical SMILES: FC(c1cccc(c1)N1CCNCC1)(F)F.Cl
• InChI: InChI=1S/C11H13F3N2.ClH/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16;/h1-3,8,15H,4-7H2;1H
• InChIKey: DGNLGWJZZZOYPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl](2,2,3,3,5,5,6,6-^2H₈)piperazine hydrochloride
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl](2,2,3,3,5,5,6,6-^2H₈)piperazine hydrochloride
• Synonyms: 1-(3-Trifluoromethylphenyl)piperazine-d8 Hydrochloride; N-[3-(Trifluoromethyl)phenyl]piperazine-d8 Hydrochloride; TFMPP-d8 Hydrochloride; 1-(α,α,α-Trifluoro-m-tolyl)piperazine-d8 Hydrochloride

Database IDs

• PubChem SID: 164235030
• PubChem CID: 46783180

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5778066
• LogD (pH = 7.4): 0.94479597
• Log P: 2.42321
• Molar Refractivity: 57.2157 cm^3
• Polarizability: 20.698269 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 232-234°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T793502

Benzyl and benzyl piperazine derivative used as reference materials for forensic laboratories. They affect the central and the autonomic nervous systems, the blood pressure, and smooth muscle.

REFERENCES

• Glass, J., et al.: Brain Res., 638, 235 (1994)
• Gustafson, E., et al.: Br. J. Pharmacol., 117, 657 (1994)
• Kikuchi, C., et al.: J. Med. Chem., 42, 533 (1994)
• Knobelman, D., et al.: J. Pharmacol. Exp. Ther., 292, 1111 (2000).