1-[3-(trifluoromethyl)phenyl]piperazine hydrochloride

• ChemBase ID: 105677
• Molecular Formular: C11H14ClF3N2
• Molecular Mass: 266.6904696
• Monoisotopic Mass: 266.0797608
• SMILES: Cl.FC(F)(F)c1cccc(c1)N1CCNCC1
• 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]piperazine hydrochloride
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]piperazine hydrochloride
• Synonyms: 1-(3-trifluoromethylphenyl)piperazine hydrochloride; 1-(alpha,alpha,alpha-Trifluoro-m-tolyl)piperazine monohydrochloride; 1-(3-Trifluoromethylphenyl)piperazine monohydrochloride; TFMPP; N-(3-TRIFLUOROMETHYLPHENYL)PIPERAZINE HYDROCHLORIDE; N-[3-(Trifluoromethyl)phenyl]piperazine hydrochloride; TFMPP hydrochloride; 1-(α,α,α-Trifluoro-m-tolyl)piperazine hydrochloride; 1-(3-Trifluoromethylphenyl)piperazine Hydrochloride; 1-(α,α,α-Trifluoro-m-tolyl)piperazine Hydrochloride; 1-(3-三氟甲基苯基)哌嗪单盐酸盐; 1-(3-三氟甲基)苯基哌嗪 盐酸盐; TFMPP 盐酸盐; 1-(α,α,α-三氟间甲苯基)哌嗪 盐酸盐

Database IDs

• CAS Number: 16015-69-3
• EC Number: 240-153-2
• MDL Number: MFCD00039033
• Beilstein Number: 8357534
• PubChem SID: 24900576; 162092159
• PubChem CID: 3084246

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: 20.69705 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Solid
• Melting Point: 237-241°C; 239-241 °C(lit.); 240-242°C

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C11H13F3N2 · HCl

DETAILS

MP Biomedicals - 02193723

Hydrochloride
A serotonin receptor agonist.

Toronto Research Chemicals - T793500

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 (1994)