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127561-18-6 molecular structure
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1-[6-(trifluoromethyl)pyridin-2-yl]piperazine

ChemBase ID: 99450
Molecular Formular: C10H12F3N3
Molecular Mass: 231.2175896
Monoisotopic Mass: 231.09833206
SMILES and InChIs

SMILES:
n1c(cccc1C(F)(F)F)N1CCNCC1
Canonical SMILES:
FC(c1cccc(n1)N1CCNCC1)(F)F
InChI:
InChI=1S/C10H12F3N3/c11-10(12,13)8-2-1-3-9(15-8)16-6-4-14-5-7-16/h1-3,14H,4-7H2
InChIKey:
IAOMYUZAXMFANI-UHFFFAOYSA-N

Cite this record

CBID:99450 http://www.chembase.cn/molecule-99450.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[6-(trifluoromethyl)pyridin-2-yl]piperazine
IUPAC Traditional name
1-[6-(trifluoromethyl)pyridin-2-yl]piperazine
Synonyms
1-[6-(Trifluoromethyl)pyridin-2-yl]piperazine
2-(Piperazin-1-yl)-6-(trifluoromethyl)pyridine 97%
1-[6-(trifluoromethyl)pyridin-2-yl]piperazine
CAS Number
127561-18-6
MDL Number
MFCD00114706
PubChem SID
162085715
PubChem CID
11424740

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11424740 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.772833  LogD (pH = 7.4) 0.7962669 
Log P 2.1858451  Molar Refractivity 55.0003 cm3
Polarizability 19.8879 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)
Boiling Point
102°C/0.5mm expand Show data source
Storage Warning
Corrosive expand Show data source
Purity
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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