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1280786-54-0 molecular structure
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1-(2-bromo-5-fluorophenyl)pyrrolidin-2-one

ChemBase ID: 290520
Molecular Formular: C10H9BrFNO
Molecular Mass: 258.0869632
Monoisotopic Mass: 256.98515413
SMILES and InChIs

SMILES:
O=C1N(c2cc(F)ccc2Br)CCC1
Canonical SMILES:
Fc1ccc(c(c1)N1CCCC1=O)Br
InChI:
InChI=1S/C10H9BrFNO/c11-8-4-3-7(12)6-9(8)13-5-1-2-10(13)14/h3-4,6H,1-2,5H2
InChIKey:
YIGHXLOTIFUQBV-UHFFFAOYSA-N

Cite this record

CBID:290520 http://www.chembase.cn/molecule-290520.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-bromo-5-fluorophenyl)pyrrolidin-2-one
IUPAC Traditional name
1-(2-bromo-5-fluorophenyl)pyrrolidin-2-one
Synonyms
1-(2-Bromo-5-fluorophenyl)pyrrolidin-2-one
CAS Number
1280786-54-0
PubChem SID
180676051
PubChem CID
53216895

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229644 Please log in.
Data Source Data ID
PubChem 53216895 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2134798  LogD (pH = 7.4) 2.2134798 
Log P 2.2134798  Molar Refractivity 54.7714 cm3
Polarizability 20.797758 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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