Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C29H15F16NO/c30-17-12-10-16(11-13-17)21-20(18-8-4-5-9-19(18)46(21)14-15-6-2-1-3-7-15)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-13H,14H2
SMILES Fc1ccc(cc1)c1c(c2c(n1Cc1ccccc1)cccc2)C(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI Key PRGDKTPNTOHGMR-UHFFFAOYSA-N
Molecular Formula C29H15F16NO
Exact Mass 697.410 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PRGDKTPNTOHGMR-UHFFFAOYSA-N/CHMO0000630
License URL
Source https://www.chemotion-repository.net/inchikey/PRGDKTPNTOHGMR-UHFFFAOYSA-N/CHMO0000630
Version
Author Helena Šimek
Maintainer Chemotion Repository
Language english
MetadataPublished 2022-09-15
Related Molecule
  • 1-[1-benzyl-2-(4-fluorophenyl)indol-3-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    164889710 PubChem
    The data in this table is sourced from UniChem at EBI.