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937604-44-9 molecular structure
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1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-one

ChemBase ID: 44346
Molecular Formular: C10H10F3N3O
Molecular Mass: 245.2011096
Monoisotopic Mass: 245.07759662
SMILES and InChIs

SMILES:
c1nc(nc(c1)C(F)(F)F)N1CCC(=O)CC1
Canonical SMILES:
O=C1CCN(CC1)c1nccc(n1)C(F)(F)F
InChI:
InChI=1S/C10H10F3N3O/c11-10(12,13)8-1-4-14-9(15-8)16-5-2-7(17)3-6-16/h1,4H,2-3,5-6H2
InChIKey:
LRQIUBQSDLJYKI-UHFFFAOYSA-N

Cite this record

CBID:44346 http://www.chembase.cn/molecule-44346.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-one
IUPAC Traditional name
1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-one
Synonyms
1-[4-(Trifluoromethyl)-2-pyrimidinyl]tetrahydro-4(1H)-pyridinone
CAS Number
937604-44-9
MDL Number
MFCD09027162
PubChem SID
162049109
PubChem CID
18526298

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18526298 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.926785  H Acceptors
H Donor LogD (pH = 5.5) 2.0827646 
LogD (pH = 7.4) 2.0832217  Log P 2.0832274 
Molar Refractivity 55.174 cm3 Polarizability 19.574507 Å3
Polar Surface Area 46.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
110 - 112 °C expand Show data source
110-112°C expand Show data source
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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