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MFCD08521935 molecular structure
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4-[(4-bromo-2-fluorophenyl)methyl]piperazin-2-one

ChemBase ID: 270845
Molecular Formular: C11H12BrFN2O
Molecular Mass: 287.1281832
Monoisotopic Mass: 286.01170323
SMILES and InChIs

SMILES:
N1(Cc2c(cc(cc2)Br)F)CC(=O)NCC1
Canonical SMILES:
O=C1NCCN(C1)Cc1ccc(cc1F)Br
InChI:
InChI=1S/C11H12BrFN2O/c12-9-2-1-8(10(13)5-9)6-15-4-3-14-11(16)7-15/h1-2,5H,3-4,6-7H2,(H,14,16)
InChIKey:
PWOOXMDPDXTYKJ-UHFFFAOYSA-N

Cite this record

CBID:270845 http://www.chembase.cn/molecule-270845.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(4-bromo-2-fluorophenyl)methyl]piperazin-2-one
IUPAC Traditional name
4-[(4-bromo-2-fluorophenyl)methyl]piperazin-2-one
Synonyms
4-[(4-bromo-2-fluorophenyl)methyl]piperazin-2-one
MDL Number
MFCD08521935
PubChem SID
164326755
PubChem CID
8962154

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69984 external link Add to cart Please log in.
Data Source Data ID
PubChem 8962154 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.437246  H Acceptors
H Donor LogD (pH = 5.5) 1.5372733 
LogD (pH = 7.4) 1.5491304  Log P 1.549289 
Molar Refractivity 63.2744 cm3 Polarizability 24.126467 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
142 - 144°C expand Show data source
Hydrophobicity(logP)
2.541 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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