Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

InChI	InChI=1S/C18H6F12O2/c19-15(20,21)9-1-7(2-10(5-9)16(22,23)24)13(31)14(32)8-3-11(17(25,26)27)6-12(4-8)18(28,29)30/h1-6H
SMILES	O=C(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI Key	NJQCPAGMVUTFCD-UHFFFAOYSA-N
Exact Mass	482.220 g/mol

Data and Resources

• 13C nuclear magnetic resonance spectroscopy (13C NMR)HTML
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• 13c-nuclear-magneti...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/NJQCPAGMVUTFCD-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/NJQCPAGMVUTFCD-UHFFFAOYSA-N/CHMO0000595
Version
Author	Sarah Wulff
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2026-02-03
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Date : 2025-07-03 Start time : 00:38:56 UTC Creator : Aleksandra Vranic Label : AVC-729 ID : 370057 Solvent : CDCl3 Temperature : 298.0002 K K Puls programme : zgpg30 Number of scans : 1024 Instrument : Avance NEO Name : TopSpin

Data-Source Molecule ID	Data-Source
CHEMBL242506	chembl
44428843	pubchem
50380495	bindingdb
50380516	bindingdb
50380572	bindingdb
50380609	bindingdb
The data in this table is sourced from UniChem at EBI.