N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1R,2R)-2-(dimethylamino)cyclohexyl]urea - ≥98% , CAS No.820242-14-6

CAS: 820242-14-6 Cat. No.: N1002866 Molecular Weight: 397.360

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(C)[C@@H]1CCCC[C@H]1NC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]urea
• InChIKey: HXESJOMKFDHHCM-ZIAGYGMSSA-N
• INCHI: 1S/C17H21F6N3O/c1-26(2)14-6-4-3-5-13(14)25-15(27)24-12-8-10(16(18,19)20)7-11(9-12)17(21,22)23/h7-9,13-14H,3-6H2,1-2H3,(H2,24,25,27)/t13-,14-/m1/s1
• Molecular Weight: 397.360

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 Cyclohexylamines Ureas Trialkylamines Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylurea - Trifluoromethylbenzene - Cyclohexylamine - Tertiary amine - Tertiary aliphatic amine - Urea - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Amine - 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

• Molecular Weight: 397.360 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 397.159 Da
• Monoisotopic Mass: 397.159 Da
• Topological Polar Surface Area: 44.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 486.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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