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452-13-1 molecular structure
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N,N-diethyl-4,4,4-trifluoro-3-oxobutanamide

ChemBase ID: 99229
Molecular Formular: C8H12F3NO2
Molecular Mass: 211.1815896
Monoisotopic Mass: 211.08201329
SMILES and InChIs

SMILES:
O=C(CC(=O)C(F)(F)F)N(CC)CC
Canonical SMILES:
CCN(C(=O)CC(=O)C(F)(F)F)CC
InChI:
InChI=1S/C8H12F3NO2/c1-3-12(4-2)7(14)5-6(13)8(9,10)11/h3-5H2,1-2H3
InChIKey:
WBGSWMBNIGJJOS-UHFFFAOYSA-N

Cite this record

CBID:99229 http://www.chembase.cn/molecule-99229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-diethyl-4,4,4-trifluoro-3-oxobutanamide
IUPAC Traditional name
N,N-diethyl-4,4,4-trifluoro-3-oxobutanamide
Synonyms
N,N-Diethyl-3-oxo-4,4,4-trifluorobutyramide
N,N-Diethyl-3-oxo-4,4,4-trifluorobutanamide
CAS Number
452-13-1
PubChem SID
162085516
PubChem CID
45933750

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 45933750 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.011961  H Acceptors
H Donor LogD (pH = 5.5) 1.471712 
LogD (pH = 7.4) 0.94853735  Log P 1.4848623 
Molar Refractivity 44.6619 cm3 Polarizability 16.331419 Å3
Polar Surface Area 37.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
99-101°C expand Show data source
Boiling Point
47°C/1mm expand Show data source
Flash Point
>110°C expand Show data source
Refractive Index
1.4335 expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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