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3832-55-1 molecular structure
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N-[2-(trifluoromethoxy)phenyl]acetamide

ChemBase ID: 9875
Molecular Formular: C9H8F3NO2
Molecular Mass: 219.1605296
Monoisotopic Mass: 219.05071316
SMILES and InChIs

SMILES:
c1ccc(c(c1)NC(=O)C)OC(F)(F)F
Canonical SMILES:
CC(=O)Nc1ccccc1OC(F)(F)F
InChI:
InChI=1S/C9H8F3NO2/c1-6(14)13-7-4-2-3-5-8(7)15-9(10,11)12/h2-5H,1H3,(H,13,14)
InChIKey:
KZBHIVIJYKKLHL-UHFFFAOYSA-N

Cite this record

CBID:9875 http://www.chembase.cn/molecule-9875.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(trifluoromethoxy)phenyl]acetamide
IUPAC Traditional name
N-[2-(trifluoromethoxy)phenyl]acetamide
Synonyms
2'-(Trifluoromethoxy)acetanilide
N-[2-(Trifluoromethoxy)phenyl]acetamide
2'-(Trifluoromethoxy)acetanilide 97%
N1-[2-(trifluoromethoxy)phenyl]acetamide
CAS Number
3832-55-1
MDL Number
MFCD00204176
PubChem SID
160973182
PubChem CID
600772

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 600772 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.410922  H Acceptors
H Donor LogD (pH = 5.5) 2.6420677 
LogD (pH = 7.4) 2.6420639  Log P 2.6420677 
Molar Refractivity 43.9913 cm3 Polarizability 17.22085 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
68-70°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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