Acetaldehyde-1-d, 2,2,2-trifluoro-
PubChem CID
167535
Structure
Molecular Formula
Synonyms
- Acetaldehyde-1-d, 2,2,2-trifluoro-
- 16413-86-8
- Trifluoro(~2~H)acetaldehyde
- DTXSID80936914
- JVTSHOJDBRTPHD-MICDWDOJSA-N
Molecular Weight
99.03 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-08-08
- Modify:2025-01-18
Chemical Structure Depiction
1-deuterio-2,2,2-trifluoroethanone
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H/i1D
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
JVTSHOJDBRTPHD-MICDWDOJSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
[2H]C(=O)C(F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C2HF3O
Computed by PubChem 2.1 (PubChem release 2019.06.18)
16413-86-8
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
99.03 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
99.00422588 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
99.00422588 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
17.1 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
6
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
54.3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
1
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 2010.01.29)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=JVTSHOJDBRTPHD-MICDWDOJSA-N
- ChemIDplusAcetaldehyde-1-d, 2,2,2-trifluoro-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0016413868ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxTrifluoro(~2~H)acetaldehydehttps://comptox.epa.gov/dashboard/DTXSID80936914CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- WikidataTrifluoro(~2~H)acetaldehydehttps://www.wikidata.org/wiki/Q82913118
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 391197921https://pubchem.ncbi.nlm.nih.gov/substance/391197921
CONTENTS