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404-24-0 molecular structure
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2,2,2-trifluoro-N-phenylacetamide

ChemBase ID: 42307
Molecular Formular: C8H6F3NO
Molecular Mass: 189.1345496
Monoisotopic Mass: 189.04014848
SMILES and InChIs

SMILES:
c1ccc(cc1)NC(=O)C(F)(F)F
Canonical SMILES:
O=C(C(F)(F)F)Nc1ccccc1
InChI:
InChI=1S/C8H6F3NO/c9-8(10,11)7(13)12-6-4-2-1-3-5-6/h1-5H,(H,12,13)
InChIKey:
SAPQIENQEZURNZ-UHFFFAOYSA-N

Cite this record

CBID:42307 http://www.chembase.cn/molecule-42307.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-N-phenylacetamide
IUPAC Traditional name
trifluoroacetanilide
Synonyms
2,2,2-Trifluoro-N-phenylacetamide
CAS Number
404-24-0
MDL Number
MFCD00196027
PubChem SID
162047070
PubChem CID
67881

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 67881 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.788188  H Acceptors
H Donor LogD (pH = 5.5) 2.3432827 
LogD (pH = 7.4) 2.343116  Log P 2.3432848 
Molar Refractivity 41.9312 cm3 Polarizability 14.655283 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
89 - 91 °C expand Show data source
89-91°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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
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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