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215434-40-5 molecular structure
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2-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethan-1-ol

ChemBase ID: 48391
Molecular Formular: C12H15ClF3N3O
Molecular Mass: 309.7152096
Monoisotopic Mass: 309.08557446
SMILES and InChIs

SMILES:
c1(ncc(C(F)(F)F)cc1Cl)N1CCN(CC1)CCO
Canonical SMILES:
OCCN1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
InChI:
InChI=1S/C12H15ClF3N3O/c13-10-7-9(12(14,15)16)8-17-11(10)19-3-1-18(2-4-19)5-6-20/h7-8,20H,1-6H2
InChIKey:
MGPYHYSPNJVXMK-UHFFFAOYSA-N

Cite this record

CBID:48391 http://www.chembase.cn/molecule-48391.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethan-1-ol
IUPAC Traditional name
2-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethanol
Synonyms
2-{4-[3-chloro-5-(trifluoromethyl)-2-pyridyl]piperazino}ethan-1-ol
2-{4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl}-1-ethanol
CAS Number
215434-40-5
MDL Number
MFCD00203913
PubChem SID
162053154
PubChem CID
693805

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 693805 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.593097  H Acceptors
H Donor LogD (pH = 5.5) 1.134056 
LogD (pH = 7.4) 2.0543306  Log P 2.0969856 
Molar Refractivity 71.7641 cm3 Polarizability 26.202251 Å3
Polar Surface Area 39.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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