N-(α,α,α-Trifluor-3-tolyl)piperazin

1-(3-(Trifluoromethyl)phenyl)piperazine

HCID 4296CAS 15532-75-9

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: FC(F)(F)c1cccc(N2CCNCC2)c1
InChIKey: KKIMDKMETPPURN-UHFFFAOYSA-N
Summenformel: C11H13F3N2
Durchschnittliche Molmasse: 230,23 g/mol
Monoisotopische Masse: 230,10308308

Überblick

1-(3-(trifluoromethyl)phenyl)piperazine is a N-arylpiperazine that is piperazine substituted by a 3-(trifluoromethyl)phenyl group at position 1. A serotonergic agonist used as a recreational drug. It has a role as a psychotropic drug, a xenobiotic, a serotonergic agonist and an environmental contaminant. It is a N-arylpiperazine and a member of (trifluoromethyl)benzenes.

Namen und Bezeichner

Bevorzugter Name: 1-(3-(Trifluoromethyl)phenyl)piperazine
IUPAC: 1-[3-(trifluoromethyl)phenyl]piperazine
Lokaler Name: N-(α,α,α-Trifluor-3-tolyl)piperazin
Englischer Name: N-(3-Trifluoromethylphenyl)piperazine
Summenformel: C11H13F3N2
Molmasse: 230.23

Namen und Synonyme

15532-75-91-[3-(Trifluoromethyl)phenyl]piperazineTFMPP1-(3-Trifluoromethylphenyl)piperazine1-(3-(Trifluoromethyl)phenyl)piperazine3-trifluoromethylphenylpiperazinetrifluoromethylphenylpiperazine1-(m-trifluoromethylphenyl)piperazine25R3ONU51CNSC-128882J209.034ACHEBI:83536

Weitere Namen anzeigen

TFTPAKOS BBS-00003586RARECHEM AH CK 0203LABOTEST-BB LT000444621-(3-Methoxyphenyl)piperaFlibanserin Impurity 2 Monomer1-(3-TRIFLUOROMETHYL)-PIPERAZINE3-(1-piperazino)benzotrifluoride1-(3-Trifloromethyphenyl)piperazinN-(3-TRIFLUOROMETHYLPHENYL)PIPERAZINE

RefChem:424136239-574-4N-(alpha,alpha,alpha-Trifluoro-3-tolyl)piperazinePiperazine, 1-[3-(trifluoromethyl)phenyl]-1-(3-Trifluoromethyl-phenyl)-piperazineN-(alpha,alpha,alpha-trifluoro-m-tolyl)piperazine1-[3-(trifluoromethyl)phenyl]-piperazineCHEMBL274866

Datenbank-Bezeichner

CAS: 15532-75-9
PubChem CID: 4296
DTXSID: DTXSID10165876
ChEMBL: CHEMBL274866
ChEBI: CHEBI:83536
UNII: 25R3ONU51C
EC Number: 239-574-4
Nikkaji: J209.034A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 15,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 16
Formalladung: 0
Komplexität: 224

Experimentelle und physikochemische Eigenschaften

DrugsDEA NFLIS-Drug Category -> Piperazines (Hallucinogen)

Collision Cross Section151.1 Å² [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]

Physikochemische Eigenschaften

Siedepunkt: 100 · 100-102°C 0,1mm
Dichte: 1.226 g/mL · 1.226 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.521(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: -20 °C · -20°C
pka: 8.88 · 8.88±0.10(Predicted)
Aggregatzustand: liquid
BRN: 614217 · 614217
Major Application: forensics and toxicology
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/i4D2,7D2;
InChIKey: DGNLGWJZZZOYPT-DCZHHYCSSA-N
SMILES: Cl.[2H]C1([2H])CN(c2cccc(c2)C(F)(F)F)C([2H])([2H])CN1
CAS Datenbank: 15532 · 15532-75-9(CAS DataBase Reference)
NIST chemische Informationen: 1 · Piperazine, 1-[3-(trifluoromethyl)phenyl]-(15532-75-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (11.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Corr. 1B (11.4%)

Sicherheitsdaten

wgk: 3
ridadr: 2735
hs_code: 29335995
RTECS-Nr.: TM2820000
risk_code: 36/37/38
hazard_code: Xi,C
hazard_note: Corrosive
safety_code: 26-36
hazard_class: 8
packing_group: II
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 2STOT SE 1

Chemie und Industrie

Pharmakologische Informationen

Metabolism/Metabolites1-(3-Trifluoromethylphenyl)piperazine has known human metabolites that include HO-TFMPP.

MeSH Pharmacological ClassificationEndogenous compounds and drugs that bind to and activate SEROTONIN RECEPTORS. Many serotonin receptor agonists are used as ANTIDEPRESSANTS; ANXIOLYTICS; and in the treatment of MIGRAINE DISORDERS.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Ergänzende Hinweise

DefinitionChEBI: A N-arylpiperazine that is piperazine substituted by a 3-(trifluoromethyl)phenyl group at position 1. A serotonergic agonist used as a recreational drug.