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87310-69-8 molecular structure
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N-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopropanamide

ChemBase ID: 165133
Molecular Formular: C11H7F3N2O2
Molecular Mass: 256.1806896
Monoisotopic Mass: 256.04596213
SMILES and InChIs

SMILES:
c1c(cc(c(c1)C#N)C(F)(F)F)NC(=O)C(=O)C
Canonical SMILES:
N#Cc1ccc(cc1C(F)(F)F)NC(=O)C(=O)C
InChI:
InChI=1S/C11H7F3N2O2/c1-6(17)10(18)16-8-3-2-7(5-15)9(4-8)11(12,13)14/h2-4H,1H3,(H,16,18)
InChIKey:
KSMBAOCZDHBYCQ-UHFFFAOYSA-N

Cite this record

CBID:165133 http://www.chembase.cn/molecule-165133.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopropanamide
IUPAC Traditional name
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopropanamide
Synonyms
N-(4-Cyano-3-trifluoromethyl-phenyl]-2-oxo-propionamide
N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-oxopropanamide
CAS Number
87310-69-8
PubChem SID
162259266
PubChem CID
9899821

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C982160 external link Add to cart
PubChem 9899821 external link
Data Source Data ID Price
TRC
C982160 external link Add to cart Please log in.
Data Source Data ID
PubChem 9899821 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.469413  H Acceptors
H Donor LogD (pH = 5.5) 2.2341201 
LogD (pH = 7.4) 2.2340853  Log P 2.2341206 
Molar Refractivity 57.9623 cm3 Polarizability 20.291908 Å3
Polar Surface Area 69.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Dimethyl Sulfoxide expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
147-148°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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