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801306-55-8 molecular structure
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1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-one

ChemBase ID: 69156
Molecular Formular: C11H11F3N2O
Molecular Mass: 244.2130496
Monoisotopic Mass: 244.08234764
SMILES and InChIs

SMILES:
N1(CCC(=O)CC1)c1c(cccn1)C(F)(F)F
Canonical SMILES:
O=C1CCN(CC1)c1ncccc1C(F)(F)F
InChI:
InChI=1S/C11H11F3N2O/c12-11(13,14)9-2-1-5-15-10(9)16-6-3-8(17)4-7-16/h1-2,5H,3-4,6-7H2
InChIKey:
MTKRSQNGRLYWCQ-UHFFFAOYSA-N

Cite this record

CBID:69156 http://www.chembase.cn/molecule-69156.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-one
IUPAC Traditional name
1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-one
Synonyms
1-(3-(Trifluoromethyl)pyridin-2-yl)piperidin-4-one
CAS Number
801306-55-8
MDL Number
MFCD09927614
PubChem SID
162034885
PubChem CID
21904751

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21904751 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.637007  H Acceptors
H Donor LogD (pH = 5.5) 2.0964797 
LogD (pH = 7.4) 2.3151634  Log P 2.3188865 
Molar Refractivity 57.0923 cm3 Polarizability 20.35139 Å3
Polar Surface Area 33.2 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
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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