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393-12-4 molecular structure
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N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide

ChemBase ID: 6619
Molecular Formular: C9H7F3N2O3
Molecular Mass: 248.1586896
Monoisotopic Mass: 248.04087675
SMILES and InChIs

SMILES:
c1c([N+](=O)[O-])c(cc(c1)NC(=O)C)C(F)(F)F
Canonical SMILES:
CC(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
InChI:
InChI=1S/C9H7F3N2O3/c1-5(15)13-6-2-3-8(14(16)17)7(4-6)9(10,11)12/h2-4H,1H3,(H,13,15)
InChIKey:
MIHJCLQINRFOLX-UHFFFAOYSA-N

Cite this record

CBID:6619 http://www.chembase.cn/molecule-6619.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide
IUPAC Traditional name
N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide
Synonyms
4-Nitro-3-(trifluoromethyl)acetanilide
3-(Trifluoromethyl)-4-nitroacetanilide
NSC 60254
α,α,α-Trifluoro-4'-nitro-m-acetotoluidide
4'-Nitro-3'-(trifluoromethyl)acetanilide
N-[4-Nitro-3-(trifluoromethyl)phenyl]acetamide
5-Acetamido-2-nitrobenzotrifluoride
4'-Nitro-3'-(trifluoromethyl)acetanilide 97%
CAS Number
393-12-4
MDL Number
MFCD00017994
PubChem SID
160969926
PubChem CID
246769

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 246769 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.435684  H Acceptors
H Donor LogD (pH = 5.5) 2.0287888 
LogD (pH = 7.4) 2.0287886  Log P 2.0287888 
Molar Refractivity 54.2194 cm3 Polarizability 18.572206 Å3
Polar Surface Area 74.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
108-109°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N587300 external link
4’-Nitro-3’-(trifluoromethyl)acetanilide is a metabolite of the nonsteroidal antiandrogen drug, Flutamide (F598850).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kang, P. et al.: Drug Metab. Dispos., 36, 1425 (2008)
  • • Takashima, E. et al.: Biol. Pharmac. Bull., 26, 1455 (2008)
  • • Katchen, B. et al.: J. Invest. Dermatol., 66, 379 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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