| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-07-30 18:57:55 UTC |
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| Update Date | 2016-08-01 19:17:53 UTC |
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| Lmdb | LMDB00839 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | 2,2,2-Trifluoro-N-methylacetamide |
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| Description | 815-06-5 belongs to the class of organic compounds known as secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl). 815-06-5 is a very strong basic compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| 2,2,2-Trifluoro-N-methylethanimidate | Generator |
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| Chemical Formula | C3H4F3NO |
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| Average Molecular Weight | 127.066 |
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| Monoisotopic Molecular Weight | 127.024498242 |
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| IUPAC Name | 2,2,2-trifluoro-N-methylethanimidic acid |
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| Traditional Name | 2,2,2-trifluoro-N-methylethanimidic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CN=C(O)C(F)(F)F |
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| InChI Identifier | InChI=1S/C3H4F3NO/c1-7-2(8)3(4,5)6/h1H3,(H,7,8) |
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| InChI Key | IQNHBUQSOSYAJU-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl). |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Carboxylic acid derivatives |
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| Direct Parent | Secondary carboxylic acid amides |
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| Alternative Parents | |
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| Substituents | - Secondary carboxylic acid amide
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Carbonyl group
- Alkyl halide
- Alkyl fluoride
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Status | Detected but not Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004j-4900000000-3df9c41366c53da401a8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-3900000000-d71c231bef49b509cfdb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00pj-9000000000-fafefc7d1c1494134297 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-1900000000-93ff055508705d5ac011 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-054k-9400000000-c16091f6c2e8df2f7d20 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9500000000-ed052f1243ceff46ce02 | Spectrum |
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