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2-Cyano-N-Cyclopropyl-N-((2-Fluoro-4-Iodophenyl)Carbamoyl)Acetamide - ≥98%, high purity , CAS No.871700-26-4
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
N-phenylureas
Intermediate Tree Nodes
Not available
Direct Parent
N-acyl-phenylureas
Alternative Parents
N-acyl ureas Iodobenzenes Fluorobenzenes Aryl iodides Aryl fluorides Dicarboximides Nitriles Organopnictogen compounds Organoiodides Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
N-acyl-phenylurea - Fluorobenzene - Ureide - Halobenzene - Iodobenzene - N-acyl urea - Aryl fluoride - Aryl halide - Aryl iodide - Dicarboximide - Urea - Carbonic acid derivative - Carboxylic acid derivative - Carbonitrile - Nitrile - Organofluoride - Organoiodide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as n-acyl-phenylureas. These are urea derivatives where one nitrogen atom of the urea group is linked to a phenyl group and the other is acylated.
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
2-cyano-N-cyclopropyl-N-[(2-fluoro-4-iodophenyl)carbamoyl]acetamide
INCHI
InChI=1S/C13H11FIN3O2/c14-10-7-8(15)1-4-11(10)17-13(20)18(9-2-3-9)12(19)5-6-16/h1,4,7,9H,2-3,5H2,(H,17,20)
InChIKey
NTVQGIQRXWIFGO-UHFFFAOYSA-N
Smiles
C1CC1N(C(=O)CC#N)C(=O)NC2=C(C=C(C=C2)I)F
Isomeric SMILES
C1CC1N(C(=O)CC#N)C(=O)NC2=C(C=C(C=C2)I)F
PubChem CID
59717036
Molecular Weight
387.15
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
387.150 g/mol
XLogP3
2.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
386.988 Da
Monoisotopic Mass
386.988 Da
Topological Polar Surface Area
73.200 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
446.000
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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