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5-(4-Fluorophenyl)-1,3,4-oxadiazol-2(3H)-one , CAS No.121649-18-1
Basic Description
Synonyms
121649-18-1 | 5-(4-FLUOROPHENYL)-1,3,4-OXADIAZOL-2(3H)-ONE | 5-(4-fluorophenyl)-3H-1,3,4-oxadiazol-2-one | 5-(4-fluorophenyl)-2,3-dihydro-1,3,4-oxadiazol-2-one | CHEMBL4761164 | 5-(4-fluorophenyl)-1,3,4-oxadiazol-2-ol | SCHEMBL5544153 | SCHEMBL23451582 | DTXSID10368906 | B
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Halobenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Fluorobenzenes
Alternative Parents
Aryl fluorides Heteroaromatic compounds 1,3,4-oxadiazoles Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Fluorobenzene - Aryl fluoride - Aryl halide - 1,3,4-oxadiazole - Azole - Oxadiazole - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Oxacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
5-(4-fluorophenyl)-3H-1,3,4-oxadiazol-2-one
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
Smiles
C1=CC(=CC=C1C2=NNC(=O)O2)F
Isomeric SMILES
C1=CC(=CC=C1C2=NNC(=O)O2)F
Molecular Weight
180.14
Reaxy-Rn
4420545
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4420545&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
180.140 g/mol
XLogP3
1.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
180.034 Da
Monoisotopic Mass
180.034 Da
Topological Polar Surface Area
50.700 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
247.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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