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15532-75-9 molecular structure
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1-[3-(trifluoromethyl)phenyl]piperazine

ChemBase ID: 8611
Molecular Formular: C11H13F3N2
Molecular Mass: 230.2295296
Monoisotopic Mass: 230.10308309
SMILES and InChIs

SMILES:
FC(F)(F)c1cc(ccc1)N1CCNCC1
Canonical SMILES:
FC(c1cccc(c1)N1CCNCC1)(F)F
InChI:
InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2
InChIKey:
KKIMDKMETPPURN-UHFFFAOYSA-N

Cite this record

CBID:8611 http://www.chembase.cn/molecule-8611.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(trifluoromethyl)phenyl]piperazine
IUPAC Traditional name
1-[3-(trifluoromethyl)phenyl]piperazine
Synonyms
3-(1-Piperazinyl)benzotrifluoride
N-(alpha,alpha,alpha-Trifluoro-m-tolyl)piperazine
1-(3-Trifluoromethyl)phenylpiperazine
1(-(3-Trifluoromethyl)phenyl)piperazine
N-(3-Trifluoromethylphenyl)piperazine
1-(α,α,α-Trifluoro-m-tolyl)piperazine
1-(3-三氟甲基)苯基哌嗪
1-(α,α,α-三氟-间甲苯)哌嗪
CAS Number
15532-75-9
EC Number
239-574-4
MDL Number
MFCD00005959
Beilstein Number
614217
PubChem SID
24724637
160971918
PubChem CID
4296

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5778066  LogD (pH = 7.4) 0.94479597 
Log P 2.42321  Molar Refractivity 57.2157 cm3
Polarizability 20.69705 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
65-71°C/15mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.226 expand Show data source
1.226 g/mL at 25 °C(lit.) expand Show data source
1.250 expand Show data source
Refractive Index
1.5210 expand Show data source
n20/D 1.521(lit.) expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
RTECS
TM2820000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN2735 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Gene Information
mouse ... Htr3a(15561)rat ... Chrnb2(54239), Htr1a(24473) expand Show data source
Purity
96% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C11H13F3N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 149853 external link
Biochem/physiol Actions
Serotonin receptor agonist with preference for 5-HT1B serotonin receptors
Sigma Aldrich - T9073 external link
Biochem/physiol Actions
Serotonin receptor agonist with preference for 5-HT1B serotonin receptors

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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