Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

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

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/NJQCPAGMVUTFCD-UHFFFAOYSA-N/CHMO0001146
License URL
Source	https://www.chemotion-repository.net/inchikey/NJQCPAGMVUTFCD-UHFFFAOYSA-N/CHMO0001146
Version
Author	Sarah Wulff
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2026-02-03
Related Molecule

Field	Value
Measurement Technique	1H–13C heteronuclear single quantum coherence
Measurement Variables	date : 2025-07-03 starting time : 01:10:04 UTC creator : Aleksandra Vranic label : AVC-729 id : 370057 Solvent : CDCl3 temperature : 298.0372 K PULPROG : hsqcedetgpsisp2.3 number of scans : 4 scans 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.