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MFCD14581628 molecular structure
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2,2,2-trifluoro-N-[2-(2-methoxy-3,5-dinitrophenyl)ethyl]acetamide

ChemBase ID: 50700
Molecular Formular: C11H10F3N3O6
Molecular Mass: 337.2088096
Monoisotopic Mass: 337.05216972
SMILES and InChIs

SMILES:
c1([N+](=O)[O-])cc([N+](=O)[O-])cc(c1OC)CCNC(=O)C(F)(F)F
Canonical SMILES:
COc1c(CCNC(=O)C(F)(F)F)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C11H10F3N3O6/c1-23-9-6(2-3-15-10(18)11(12,13)14)4-7(16(19)20)5-8(9)17(21)22/h4-5H,2-3H2,1H3,(H,15,18)
InChIKey:
JZODKUSYIZSQRH-UHFFFAOYSA-N

Cite this record

CBID:50700 http://www.chembase.cn/molecule-50700.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-N-[2-(2-methoxy-3,5-dinitrophenyl)ethyl]acetamide
IUPAC Traditional name
2,2,2-trifluoro-N-[2-(2-methoxy-3,5-dinitrophenyl)ethyl]acetamide
Synonyms
2,2,2-Trifluoro-N-(2-methoxy-3,5-dinitrophenethyl) acetamide
2,2,2-trifluoro-N-(2-methoxy-3,5-dinitrophenethyl)acetamide
MDL Number
MFCD14581628
PubChem SID
162055463
PubChem CID
44195952

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44195952 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.278362  H Acceptors
H Donor LogD (pH = 5.5) 1.7108481 
LogD (pH = 7.4) 1.1428002  Log P 2.061148 
Molar Refractivity 70.853 cm3 Polarizability 25.096514 Å3
Polar Surface Area 129.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
104 - 105 °C expand Show data source
Storage Warning
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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