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536742-69-5 molecular structure
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1-(4-fluorophenyl)pyrrolidin-3-one

ChemBase ID: 143920
Molecular Formular: C10H10FNO
Molecular Mass: 179.1909032
Monoisotopic Mass: 179.07464217
SMILES and InChIs

SMILES:
c1cc(ccc1N1CCC(=O)C1)F
Canonical SMILES:
O=C1CCN(C1)c1ccc(cc1)F
InChI:
InChI=1S/C10H10FNO/c11-8-1-3-9(4-2-8)12-6-5-10(13)7-12/h1-4H,5-7H2
InChIKey:
AJNISUOPOAVWCL-UHFFFAOYSA-N

Cite this record

CBID:143920 http://www.chembase.cn/molecule-143920.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluorophenyl)pyrrolidin-3-one
IUPAC Traditional name
1-(4-fluorophenyl)pyrrolidin-3-one
Synonyms
1-(4-Fluorophenyl)pyrrolidin-3-one
1-(4-fluorophenyl)pyrrolidin-3-one
CAS Number
536742-69-5
MDL Number
MFCD09055337
PubChem SID
162238137
PubChem CID
23052703

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23052703 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.360178  H Acceptors
H Donor LogD (pH = 5.5) 1.969942 
LogD (pH = 7.4) 1.9699422  Log P 1.9699422 
Molar Refractivity 48.479 cm3 Polarizability 17.857676 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Empirical Formula (Hill Notation)
C10H10FNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00490 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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