Dataset
1H nuclear magnetic resonance spectroscopy (1H NMR)
Chemical Info
InChI | InChI=1S/C9H6F3N/c1-6-4-7(5-13)2-3-8(6)9(10,11)12/h2-4H,1H3 |
---|---|
SMILES | N#Cc1ccc(c(c1)C)C(F)(F)F |
InChI Key | DNVBDMCLGYHTFD-UHFFFAOYSA-N |
Molecular Formula | C9H6F3N |
Exact Mass | 185.146 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | 10.14272/DNVBDMCLGYHTFD-UHFFFAOYSA-N/NMR/1H/CDCl3/300 |
License URL | |
Source | https://www.chemotion-repository.net/inchikey/DNVBDMCLGYHTFD-UHFFFAOYSA-N/NMR/1H/CDCl3/300 |
Version | |
Author | Andreas Hafner |
Maintainer | Chemotion Repository |
Language | english |
MetadataCreated | 2024-09-07T00:01:17.773976 |
MetadataModified | 2024-09-07T13:28:01.670835 |
MetadataPublished | 2014-05-27 |
Field | Value |
---|---|
Measurement Technique | 1H nuclear magnetic resonance spectroscopy |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
57468696 | PubChem |
SCHEMBL171819 | SureChEMBL |
J3.173.620J | Nikkaji |
DTXSID10726749 | EPA CompTox Dashboard |
ZINC000095829842 | ZINC |
The data in this table is sourced from UniChem at EBI. |