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82202-41-3 molecular structure
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2,2,2-trichloro-N-(pyridin-3-yl)acetamide

ChemBase ID: 250900
Molecular Formular: C7H5Cl3N2O
Molecular Mass: 239.4864
Monoisotopic Mass: 237.94674583
SMILES and InChIs

SMILES:
C(C(=O)Nc1cnccc1)(Cl)(Cl)Cl
Canonical SMILES:
O=C(C(Cl)(Cl)Cl)Nc1cccnc1
InChI:
InChI=1S/C7H5Cl3N2O/c8-7(9,10)6(13)12-5-2-1-3-11-4-5/h1-4H,(H,12,13)
InChIKey:
IAJBRNJSFKORJC-UHFFFAOYSA-N

Cite this record

CBID:250900 http://www.chembase.cn/molecule-250900.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trichloro-N-(pyridin-3-yl)acetamide
IUPAC Traditional name
2,2,2-trichloro-N-(pyridin-3-yl)acetamide
Synonyms
2,2,2-trichloro-N-pyridin-3-ylacetamide
2,2,2-Trichloro-N-(pyridin-3-yl)acetaMide
CAS Number
82202-41-3
MDL Number
MFCD00030921
PubChem SID
164306810
PubChem CID
3447703

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3447703 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.142046  H Acceptors
H Donor LogD (pH = 5.5) 1.718204 
LogD (pH = 7.4) 1.7452375  Log P 1.7456722 
Molar Refractivity 54.2787 cm3 Polarizability 20.049065 Å3
Polar Surface Area 41.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.921 expand Show data source
Purity
95% expand Show data source
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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