3-(3-Fluorophenyl)-1-(piperidin-3-ylmethyl)urea - ≥95% , CAS No.1183803-33-9

CAS: 1183803-33-9 Cat. No.: F937429 Molecular Weight: 251.300 EC Number: 156-454-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC(CNC1)CNC(=O)NC2=CC(=CC=C2)F
• IUPAC Name: 1-(3-fluorophenyl)-3-(piperidin-3-ylmethyl)urea
• InChIKey: NRJBUWGDABYNSR-UHFFFAOYSA-N
• INCHI: 1S/C13H18FN3O/c14-11-4-1-5-12(7-11)17-13(18)16-9-10-3-2-6-15-8-10/h1,4-5,7,10,15H,2-3,6,8-9H2,(H2,16,17,18)
• Molecular Weight: 251.300

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: Fluorobenzenes Piperidines Aryl fluorides Ureas Dialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylurea - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Piperidine - Urea - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Secondary amine - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Amine - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic 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

• Molecular Weight: 251.300 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 251.143 Da
• Monoisotopic Mass: 251.143 Da
• Topological Polar Surface Area: 53.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 275.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1