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102391-98-0 molecular structure
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1-(4-fluorobenzoyl)piperazine

ChemBase ID: 50266
Molecular Formular: C11H13FN2O
Molecular Mass: 208.2321232
Monoisotopic Mass: 208.10119127
SMILES and InChIs

SMILES:
C(=O)(N1CCNCC1)c1ccc(cc1)F
Canonical SMILES:
O=C(c1ccc(cc1)F)N1CCNCC1
InChI:
InChI=1S/C11H13FN2O/c12-10-3-1-9(2-4-10)11(15)14-7-5-13-6-8-14/h1-4,13H,5-8H2
InChIKey:
OITKVXMAEXNRRK-UHFFFAOYSA-N

Cite this record

CBID:50266 http://www.chembase.cn/molecule-50266.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluorobenzoyl)piperazine
IUPAC Traditional name
1-(4-fluorobenzoyl)piperazine
Synonyms
(4-Fluorophenyl)(1-piperazinyl)methanone
1-(4-fluorobenzoyl)piperazine
CAS Number
102391-98-0
MDL Number
MFCD01829194
PubChem SID
162055029
PubChem CID
771862

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 771862 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3959996  LogD (pH = 7.4) 0.3178907 
Log P 0.8780118  Molar Refractivity 55.9016 cm3
Polarizability 21.00409 Å3 Polar Surface Area 32.34 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
74 - 76°C expand Show data source
Hydrophobicity(logP)
0.977 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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