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65220-86-2 molecular structure
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1-(trifluoroacetyl)piperidin-4-one

ChemBase ID: 33187
Molecular Formular: C7H8F3NO2
Molecular Mass: 195.1391296
Monoisotopic Mass: 195.05071316
SMILES and InChIs

SMILES:
C(=O)(C(F)(F)F)N1CCC(=O)CC1
Canonical SMILES:
O=C(C(F)(F)F)N1CCC(=O)CC1
InChI:
InChI=1S/C7H8F3NO2/c8-7(9,10)6(13)11-3-1-5(12)2-4-11/h1-4H2
InChIKey:
LUOSNGFOANFUES-UHFFFAOYSA-N

Cite this record

CBID:33187 http://www.chembase.cn/molecule-33187.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(trifluoroacetyl)piperidin-4-one
IUPAC Traditional name
1-(trifluoroacetyl)piperidin-4-one
Synonyms
1-(Trifluoroacetyl)piperidin-4-one
1-(trifluoroacetyl)-4-piperidinone
CAS Number
65220-86-2
MDL Number
MFCD09971275
PubChem SID
160996494
PubChem CID
15080943

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15080943 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.667274  H Acceptors
H Donor LogD (pH = 5.5) 0.5323558 
LogD (pH = 7.4) 0.5323558  Log P 0.5323558 
Molar Refractivity 37.7449 cm3 Polarizability 13.90169 Å3
Polar Surface Area 37.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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