| SpectraBase Compound ID | 7oc2ZCNbLSb |
|---|---|
| InChI | InChI=1S/C12H16F7NO3/c1-4-6(3)7(8(21)23-5-2)20-9(22)10(13,14)11(15,16)12(17,18)19/h6-7H,4-5H2,1-3H3,(H,20,22) |
| InChIKey | FXOBMWXZJDHCEN-UHFFFAOYSA-N |
| Mol Weight | 355.25 g/mol |
| Molecular Formula | C12H16F7NO3 |
| Exact Mass | 355.101841 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HzkOxHFAH4D |
|---|---|
| Name | L-Isoleucine, N-heptafluorobutyryl-, ethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 355.101840517 u |
| Formula | C12H16F7NO3 |
| InChI | InChI=1S/C12H16F7NO3/c1-4-6(3)7(8(21)23-5-2)20-9(22)10(13,14)11(15,16)12(17,18)19/h6-7H,4-5H2,1-3H3,(H,20,22) |
| InChIKey | FXOBMWXZJDHCEN-UHFFFAOYSA-N |
| Molecular Weight | 355.253 g/mol |
| SMILES | CCC(C)C(NC(C(C(C(F)(F)F)(F)F)(F)F)=O)C(OCC)=O |