N-(3-트리플루오로메틸페닐)피페라진

1-(3-(Trifluoromethyl)phenyl)piperazine

HCID 4296CAS 15532-75-9
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
FC(F)(F)c1cccc(N2CCNCC2)c1
InChIKey
KKIMDKMETPPURN-UHFFFAOYSA-N
분자식
C11H13F3N2
평균 분자량
230.23 g/mol
단동위원소 질량
230.10308308

개요

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.

이름 및 식별자

우선 이름
1-(3-(Trifluoromethyl)phenyl)piperazine
IUPAC
1-[3-(trifluoromethyl)phenyl]piperazine
현지명
N-(3-트리플루오로메틸페닐)피페라진
영어명
N-(3-Trifluoromethylphenyl)piperazine
분자식
C11H13F3N2
분자량
230.23

이름 및 동의어

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
2.3
극성 표면적
15.3 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
5
회전 가능 결합 수
1
무거운 원자 수
16

실험 및 물리화학적 성질

DrugsDEA NFLIS-Drug Category -> Piperazines (Hallucinogen)
Collision Cross Section151.1 Ų [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]

물리화학적 성질

끓는 점
100 · 100-102°C 0,1mm
밀도
1.226 g/mL · 1.226 g/mL at 25 °C(lit.)
굴절률
20 · n20/D 1.521(lit.)
인화점
230 °F · >230 °F
저장 조건
-20 °C · -20°C
산도 계수 (pKa)
8.88 · 8.88±0.10(Predicted)

화학적 성질

clear colourless to yellow slightly viscous liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

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

안전 데이터

wgk
3
rtecs
TM2820000
ridadr
2735
HS 번호
29335995
risk_code
36/37/38
hazard_code
Xi,C

화학 및 산업

약리 정보

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.

상·하류 제품 정보

추가 설명

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

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158건
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