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87394-63-6 molecular structure
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1-[3-(trifluoromethyl)pyridin-2-yl]piperazine

ChemBase ID: 8247
Molecular Formular: C10H12F3N3
Molecular Mass: 231.2175896
Monoisotopic Mass: 231.09833206
SMILES and InChIs

SMILES:
c1cnc(c(c1)C(F)(F)F)N1CCNCC1
Canonical SMILES:
FC(c1cccnc1N1CCNCC1)(F)F
InChI:
InChI=1S/C10H12F3N3/c11-10(12,13)8-2-1-3-15-9(8)16-6-4-14-5-7-16/h1-3,14H,4-7H2
InChIKey:
FRFKCMNQNNNZNO-UHFFFAOYSA-N

Cite this record

CBID:8247 http://www.chembase.cn/molecule-8247.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(trifluoromethyl)pyridin-2-yl]piperazine
IUPAC Traditional name
1-[3-(trifluoromethyl)pyridin-2-yl]piperazine
Synonyms
2-(Piperazin-1-yl)-3-(trifluoromethyl)pyridine
1-[3-(Trifluoromethyl)pyridin-2-yl]piperazine 99%
1-(3-(TrifluoroMethyl)pyridin-2-yl)piperazine
1-[3-(Trifluoromethyl)pyrid-2-yl]piperazine
1-[3-(trifluoromethyl)-2-pyridyl]piperazine
CAS Number
87394-63-6
MDL Number
MFCD00114705
PubChem SID
160971554
PubChem CID
2777786

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1456583  LogD (pH = 7.4) 0.44806367 
Log P 1.799995  Molar Refractivity 55.3723 cm3
Polarizability 19.885508 Å3 Polar Surface Area 28.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
45-47°C expand Show data source
Boiling Point
106°C/1.5mm expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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