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4-Fluoro-N-(BOC)indole , CAS No.129822-45-3
Discover 4-Fluoro-N-(BOC)indole by Aladdin Scientific in for only $188.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
4-Fluoro-N-(BOC)indole | 129822-45-3 | tert-butyl 4-fluoro-1H-indole-1-carboxylate | tert-butyl 4-fluoroindole-1-carboxylate | 4-Fluoro-N-Boc-indole | 1-Boc-4-fluoro-1H-indole | MFCD18782887 | 4-Fluoro-N-(BOC)-indole | SCHEMBL2878283 | DTXSID50563251 | HWVFAXLKBJQDMB-UHFFFAO
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Indoles and derivatives
Subclass
Indolecarboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Indolecarboxylic acids
Alternative Parents
Indoles Pyrrole carboxylic acids and derivatives Substituted pyrroles Benzenoids Aryl fluorides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Indolecarboxylic acid - Indole - Pyrrole-1-carboxylic acid or derivatives - Benzenoid - Substituted pyrrole - Aryl halide - Aryl fluoride - Heteroaromatic compound - Pyrrole - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as indolecarboxylic acids. These are compounds containing a carboxylic acid group linked to an indole.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
tert-butyl 4-fluoroindole-1-carboxylate
INCHI
InChI=1S/C13H14FNO2/c1-13(2,3)17-12(16)15-8-7-9-10(14)5-4-6-11(9)15/h4-8H,1-3H3
InChIKey
HWVFAXLKBJQDMB-UHFFFAOYSA-N
Smiles
CC(C)(C)OC(=O)N1C=CC2=C1C=CC=C2F
Isomeric SMILES
CC(C)(C)OC(=O)N1C=CC2=C1C=CC=C2F
Molecular Weight
235.25
Reaxy-Rn
5337056
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5337056&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
235.250 g/mol
XLogP3
3.400
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
235.101 Da
Monoisotopic Mass
235.101 Da
Topological Polar Surface Area
31.200 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
300.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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