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422-22-0 molecular structure
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2-bromo-2,3,3,3-tetrafluoropropanamide

ChemBase ID: 93068
Molecular Formular: C3H2BrF4NO
Molecular Mass: 223.9516928
Monoisotopic Mass: 222.92558857
SMILES and InChIs

SMILES:
NC(=O)C(C(F)(F)F)(F)Br
Canonical SMILES:
NC(=O)C(C(F)(F)F)(Br)F
InChI:
InChI=1S/C3H2BrF4NO/c4-2(5,1(9)10)3(6,7)8/h(H2,9,10)
InChIKey:
LTPBSKMKLDNUOJ-UHFFFAOYSA-N

Cite this record

CBID:93068 http://www.chembase.cn/molecule-93068.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-2,3,3,3-tetrafluoropropanamide
IUPAC Traditional name
2-bromo-2,3,3,3-tetrafluoropropanamide
Synonyms
2-Bromo-2,3,3,3-tetrafluoropropionamide 97%
CAS Number
422-22-0
MDL Number
MFCD00153719
PubChem SID
162079766
PubChem CID
2736387

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2736387 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.6384635  H Acceptors
H Donor LogD (pH = 5.5) 1.0108103 
LogD (pH = 7.4) 0.708051  Log P 1.1494285 
Molar Refractivity 27.8792 cm3 Polarizability 10.747569 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
90-90.5°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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