2,5-Bis(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID
2736169
Structure
Molecular Formula
Synonyms
- 2,5-bis(trifluoromethyl)-1,3,4-oxadiazole
- 1868-48-0
- bis(trifluoromethyl)-1,3,4-oxadiazole
- C4F6N2O
- MFCD00276572
Molecular Weight
206.05 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-07-19
- Modify:2025-01-18
Chemical Structure Depiction
2,5-bis(trifluoromethyl)-1,3,4-oxadiazole
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C4F6N2O/c5-3(6,7)1-11-12-2(13-1)4(8,9)10
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
QJZONKZTJJLSQL-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1(=NN=C(O1)C(F)(F)F)C(F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C4F6N2O
Computed by PubChem 2.2 (PubChem release 2021.10.14)
1868-48-0
- 2,5-bis(trifluoromethyl)-1,3,4-oxadiazole
- 1868-48-0
- bis(trifluoromethyl)-1,3,4-oxadiazole
- C4F6N2O
- MFCD00276572
- 2,5-Bistrifluoromethyl-1,3,4-oxadiazole
- SCHEMBL1829308
- DTXSID10371177
- AKOS003589737
- PS-11482
- 2,5-bistrifluoromethyl-[1,3,4]oxadiazole
- DB-044619
- 2,5-Bis-trifluoromethyl-[1,3,4]oxadiazole
- CS-0161508
- B65074
- D82315
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
206.05 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
205.99148160 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
205.99148160 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
38.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
168
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
NIST Number
389105
Library
Main library
Total Peaks
33
m/z Top Peak
69
m/z 2nd Highest
137
m/z 3rd Highest
97
Thumbnail
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=QJZONKZTJJLSQL-UHFFFAOYSA-N
- EPA DSSTox2,5-bis(trifluoromethyl)-1,3,4-oxadiazolehttps://comptox.epa.gov/dashboard/DTXSID10371177CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawBis(trifluoromethyl)-1,3,4-oxadiazolehttp://www.nist.gov/srd/nist1a.cfm
- Springer Nature
- SpringerMaterials2,5-Bis-trifluoromethyl-[1,3,4]oxadiazolehttps://materials.springer.com/substanceprofile/docs/smsid_obxinhvltmugsejx
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidata2,5-Bistrifluoromethyl-1,3,4-oxadiazolehttps://www.wikidata.org/wiki/Q72447285
- Wiley
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389306293https://pubchem.ncbi.nlm.nih.gov/substance/389306293
CONTENTS