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192564-53-7 molecular structure
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1-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine

ChemBase ID: 290607
Molecular Formular: C11H14F3N3
Molecular Mass: 245.2441696
Monoisotopic Mass: 245.11398212
SMILES and InChIs

SMILES:
FC(c1cnc(N2CCN(C)CC2)cc1)(F)F
Canonical SMILES:
CN1CCN(CC1)c1ccc(cn1)C(F)(F)F
InChI:
InChI=1S/C11H14F3N3/c1-16-4-6-17(7-5-16)10-3-2-9(8-15-10)11(12,13)14/h2-3,8H,4-7H2,1H3
InChIKey:
BOIFDXWRPSEUMD-UHFFFAOYSA-N

Cite this record

CBID:290607 http://www.chembase.cn/molecule-290607.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine
IUPAC Traditional name
1-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine
Synonyms
1-Methyl-4-(5-(trifluoromethyl)pyridin-2-yl)piperazine
CAS Number
192564-53-7
PubChem SID
180676138
PubChem CID
829355

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229830 Please log in.
Data Source Data ID
PubChem 829355 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.21516804  LogD (pH = 7.4) 1.8488679 
Log P 2.1830428  Molar Refractivity 60.667 cm3
Polarizability 21.691395 Å3 Polar Surface Area 19.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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