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1662-21-1 molecular structure
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N-(4,5-difluoro-2-nitrophenyl)acetamide

ChemBase ID: 100044
Molecular Formular: C8H6F2N2O3
Molecular Mass: 216.1416464
Monoisotopic Mass: 216.0346485
SMILES and InChIs

SMILES:
N(c1c(cc(c(c1)F)F)[N+](=O)[O-])C(=O)C
Canonical SMILES:
CC(=O)Nc1cc(F)c(cc1[N+](=O)[O-])F
InChI:
InChI=1S/C8H6F2N2O3/c1-4(13)11-7-2-5(9)6(10)3-8(7)12(14)15/h2-3H,1H3,(H,11,13)
InChIKey:
OJFQFPPFAFOXAQ-UHFFFAOYSA-N

Cite this record

CBID:100044 http://www.chembase.cn/molecule-100044.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4,5-difluoro-2-nitrophenyl)acetamide
IUPAC Traditional name
N-(4,5-difluoro-2-nitrophenyl)acetamide
Synonyms
4',5'-Difluoro-2'-nitroacetanilide
N-(4,5-difluoro-2-nitrophenyl)acetamide
CAS Number
1662-21-1
MDL Number
MFCD00143199
PubChem SID
162086407
PubChem CID
540127

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 540127 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.555367  H Acceptors
H Donor LogD (pH = 5.5) 1.4363439 
LogD (pH = 7.4) 1.4363154  Log P 1.4363443 
Molar Refractivity 48.6785 cm3 Polarizability 16.804804 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)
Hydrophobicity(logP)
1.334 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
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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