| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-08-09 17:40:11 UTC |
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| Update Date | 2016-08-09 21:33:56 UTC |
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| Lmdb | LMDB01089 |
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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-(1-methylpropyl)acetamide |
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| Description | N-(butan-2-yl)-2,2,2-trifluoroethanimidic acid 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). N-(butan-2-yl)-2,2,2-trifluoroethanimidic acid 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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| N-(Butan-2-yl)-2,2,2-trifluoroethanimidate | Generator |
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| Chemical Formula | C6H10F3NO |
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| Average Molecular Weight | 169.147 |
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| Monoisotopic Molecular Weight | 169.071448435 |
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| IUPAC Name | N-(butan-2-yl)-2,2,2-trifluoroethanimidic acid |
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| Traditional Name | 2,2,2-trifluoro-N-(sec-butyl)ethanimidic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CCC(C)N=C(O)C(F)(F)F |
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| InChI Identifier | InChI=1S/C6H10F3NO/c1-3-4(2)10-5(11)6(7,8)9/h4H,3H2,1-2H3,(H,10,11) |
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| InChI Key | MOAMIZJDECJMPD-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 | splash10-00di-2900000000-c42cc6ab21464a56b8b4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05fr-9500000000-fe309e63ff65a93dc623 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-5ab7164133ae6cca68e1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-1900000000-cf82af65ff7861480c25 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kb-9700000000-e3a31fc31b64ffb57dee | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03dl-9800000000-ca02887303d1ed24af55 | Spectrum |
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