Structural motifs of 2-(2-fluoro-phenyl)-ethylamine conformers
Literature Information
Nitzan Mayorkas, Hanan Sachs, Markus Schütz, Shun-ichi Ishiuchi, Masaaki Fujii, Otto Dopfer, Ilana Bar
Vibronic and vibrational spectra of 2-(2-fluoro-phenyl)-ethylamine (2-FPEA) conformers were measured in a molecular beam by resonant two-photon ionization (R2PI), ultraviolet–ultraviolet hole burning (UV–UV HB) spectroscopy, and ionization-loss stimulated Raman spectroscopy (ILSRS). The measured ILSR spectral signatures in the survey spectra of the amino group region and in the broad spectral range revealed the presence of five different conformers, which were confirmed by the HB spectra. The determination of the structures of the conformers of 2-FPEA was assisted by quantum chemical calculations of the torsional potential energy surface and of the scaled harmonic Raman spectra. Comparison of the measured ILSR spectra with the calculated Raman spectra allowed us to identify one gauche structure with the ethylamino side chain folded toward the fluorine atom, two gauche structures with the ethylamino side chain folded to the opposite side and two anti conformers with extended tails. The effect of fluorination on the spectra and on the stability and structures of these species is discussed.
Recommended Journals
Related Literature
The right tools for the job: the central role for next generation chemical probes and chemistry-based target deconvolution methods in phenotypic drug discovery
DOI: 10.1039/D1MD00022E
Pharmacological inhibition of NF-κB-inducing kinase (NIK) with small molecules for the treatment of human diseases
Feilong Zhou, Jin-Ming Yang
DOI: 10.1039/D0MD00361A
Chemical modulation of Kv7 potassium channels
Matteo Borgini, Pravat Mondal, Ruiting Liu, Peter Wipf
DOI: 10.1039/D0MD00328J
Synthesis and evaluation of bis(imino)anthracene derivatives as G-quadruplex ligands
Tomris Coban, Cameron Robertson, Sianne Schwikkard, Richard Singer, Adam LeGresley
DOI: 10.1039/D0MD00428F
Drugging the undruggable: a computational chemist's view of KRASG12C
Michael S. Bodnarchuk, Doyle J. Cassar, Jason G. Kettle, Graeme Robb, Richard A. Ward
DOI: 10.1039/D1MD00055A
A mimotope attached to an ITIM–SHP-1 interaction inhibitory peptide boosts immune response and efficacy
Koushik Roy, Syamal Roy, Siddhartha Roy
DOI: 10.1039/D1MD00099C
Phenyl bioisosteres in medicinal chemistry: discovery of novel γ-secretase modulators as a potential treatment for Alzheimer's disease
H. Ratni, K. Baumann, P. Bellotti, X. A. Cook, L. G. Green, T. Luebbers, M. Reutlinger, A. F. Stepan, W. Vifian
DOI: 10.1039/D1MD00043H
Virtual screening and in vitro validation identifies the first reported inhibitors of Salmonella enterica HPPK
Ronel Müller, Tiaan M. Gerwel, Magambo Phillip Kimuda, Özlem Tastan Bishop, Clinton G. L. Veale, Heinrich C. Hoppe
DOI: 10.1039/D1MD00237F
You might also like
How should waste containing 6-Chloro-5-(2'-hydroxy-3'-methoxy-4-biphenylyl)-3-(3-methoxyphenyl)-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione (CAS: 1346607-05-3) be handled?
Waste containing 6-Chloro-5-(2'-hydroxy-3'-methoxy-4-biphenylyl)-3-(3-methoxyphe...
What are the main uses of (3alpha,5alpha)-3-Hydroxypregnane-11,20-dione (CAS: 23930-19-0)?
(3alpha,5alpha)-3-Hydroxypregnane-11,20-dione is primarily used in the pharmaceu...
What is the market or research trend for 4-Amino-6-chloro-2-pyridinecarboxylic acid (CAS: 546141-56-4)?
The market for 4-Amino-6-chloro-2-pyridinecarboxylic acid (CAS: 546141-56-4) is ...
Are there alternatives to (2-Benzoylethyl)trimethylammonium chloride (CAS: 24472-88-6) in synthesis?
Alternatives to (2-Benzoylethyl)trimethylammonium chloride (CAS: 24472-88-6) in ...
Is N-[4-Nitro-3-(trifluoromethyl)phenyl]acetamide (CAS: 393-12-4) safe?
N-[4-Nitro-3-(trifluoromethyl)phenyl]acetamide (CAS: 393-12-4) is generally safe...
Are there alternatives to [(4R,5R,6S)-5-hydroxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl dihydrogen phosphate (CAS: 39679-56-6) in synthesis?
Alternative reagents such as other phosphates or similar functional groups can b...
Are there alternatives to N,N'-Bis(3-aminopropyl)-1,3-propanediamine (CAS: 4605-14-5) in synthesis?
There are alternatives to N,N'-Bis(3-aminopropyl)-1,3-propanediamine (CAS: 4605-...
What precautions should be taken when handling Aluminium trihexadecanoate (CAS: 555-35-1)?
When handling Aluminium trihexadecanoate, it is important to use appropriate per...
What is (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid (CAS: 52188-11-1)?
(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid is a chemical compound ...
Are there alternatives to 5,5-dimethyloxolan-2-one (CAS: 3123-97-5) in synthesis?
Several alternatives to 5,5-dimethyloxolan-2-one (CAS: 3123-97-5) can be used in...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











![1-(2-Chlorophenyl)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one structure 1-(2-Chlorophenyl)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one structure](https://static.chemtradehub.com/structs/794/794568-91-5-0c34.webp)


![Benzo[b]naphtho[2,1-d]thiophene structure Benzo[b]naphtho[2,1-d]thiophene structure](https://static.chemtradehub.com/structs/239/239-35-0-ff90.webp)