N-[3-(trifluoromethyl)phenyl]-1-hydrazinecarboxamide , CAS No.448233-17-8

CAS: 448233-17-8 Cat. No.: N1069859 Molecular Weight: 219.17 PubChem CID: 2777698

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)NC(=O)NN)C(F)(F)F
• IUPAC Name: 1-amino-3-[3-(trifluoromethyl)phenyl]urea
• InChIKey: KALJZHYDUIZASO-UHFFFAOYSA-N
• INCHI: 1S/C8H8F3N3O/c9-8(10,11)5-2-1-3-6(4-5)13-7(15)14-12/h1-4H,12H2,(H2,13,14,15)
• Isomeric SMILES: C1=CC(=CC(=C1)NC(=O)NN)C(F)(F)F
• PubChem CID: 2777698
• Molecular Weight: 219.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Trifluoromethylbenzenes Semicarbazides Organic carbonic acids and derivatives Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylurea - Trifluoromethylbenzene - Semicarbazide - Carbonic acid derivative - Alkyl fluoride - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 92-98
• Molecular Weight: 219.160 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 219.062 Da
• Monoisotopic Mass: 219.062 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 232.000
• 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