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85606-96-8 molecular structure
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3-(4-fluorophenyl)piperazin-2-one

ChemBase ID: 306864
Molecular Formular: C10H11FN2O
Molecular Mass: 194.2055432
Monoisotopic Mass: 194.0855412
SMILES and InChIs

SMILES:
C1(=O)C(NCCN1)c1ccc(cc1)F
Canonical SMILES:
O=C1NCCNC1c1ccc(cc1)F
InChI:
InChI=1S/C10H11FN2O/c11-8-3-1-7(2-4-8)9-10(14)13-6-5-12-9/h1-4,9,12H,5-6H2,(H,13,14)
InChIKey:
WAKCIILEYAIXOR-UHFFFAOYSA-N

Cite this record

CBID:306864 http://www.chembase.cn/molecule-306864.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-fluorophenyl)piperazin-2-one
IUPAC Traditional name
3-(4-fluorophenyl)piperazin-2-one
Synonyms
3-(4-fluorophenyl)piperazin-2-one
CAS Number
85606-96-8
MDL Number
MFCD07373576

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.22349899  LogD (pH = 7.4) 0.5786183 
Log P 0.6094447  Molar Refractivity 50.1022 cm3
Polarizability 19.37849 Å3 Polar Surface Area 41.13 Å2
Acid pKa 13.08517  Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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