Home > Compound List > Compound details
121649-18-1 molecular structure
click picture or here to close

5-(4-fluorophenyl)-2,3-dihydro-1,3,4-oxadiazol-2-one

ChemBase ID: 251187
Molecular Formular: C8H5FN2O2
Molecular Mass: 180.1359032
Monoisotopic Mass: 180.03350563
SMILES and InChIs

SMILES:
o1c(n[nH]c1=O)c1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)c1n[nH]c(=O)o1
InChI:
InChI=1S/C8H5FN2O2/c9-6-3-1-5(2-4-6)7-10-11-8(12)13-7/h1-4H,(H,11,12)
InChIKey:
GJHOBBCSKKRRBE-UHFFFAOYSA-N

Cite this record

CBID:251187 http://www.chembase.cn/molecule-251187.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-fluorophenyl)-2,3-dihydro-1,3,4-oxadiazol-2-one
IUPAC Traditional name
5-(4-fluorophenyl)-3H-1,3,4-oxadiazol-2-one
Synonyms
5-(4-fluorophenyl)-2,3-dihydro-1,3,4-oxadiazol-2-one
CAS Number
121649-18-1
PubChem SID
164307097
PubChem CID
2535079

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-18469 external link Add to cart Please log in.
Data Source Data ID
PubChem 2535079 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.2525263  H Acceptors
H Donor LogD (pH = 5.5) 1.7975756 
LogD (pH = 7.4) 1.4878296  Log P 1.8043119 
Molar Refractivity 42.1027 cm3 Polarizability 15.694121 Å3
Polar Surface Area 50.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.13 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle