Dataset

infrared absorption spectroscopy (IR)

Chemical Info

InChI	InChI=1S/C26H27F3O3/c1-3-4-11-25(12-5-6-13-25)19-14-22(31-2)21-16-20(24(30)32-23(21)15-19)17-7-9-18(10-8-17)26(27,28)29/h7-10,14-16H,3-6,11-13H2,1-2H3
SMILES	CCCCC1(CCCC1)c1cc(OC)c2c(c1)oc(=O)c(c2)c1ccc(cc1)C(F)(F)F
InChI Key	QYESJEQZUOHGIQ-UHFFFAOYSA-N
Molecular Formula	C26H27F3O3
Exact Mass	444.486 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/QYESJEQZUOHGIQ-UHFFFAOYSA-N/IR
License URL
Source	https://www.chemotion-repository.net/inchikey/QYESJEQZUOHGIQ-UHFFFAOYSA-N/IR
Version
Author	Yu-Chieh Huang
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T01:15:36.541388
MetadataModified	2024-09-07T15:20:38.012256
MetadataPublished	2019-06-27

Field	Value
Measurement Technique	infrared absorption spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
138453503	PubChem
CHEMBL4855282	ChEMBL
The data in this table is sourced from UniChem at EBI.