(S)-3-(tert-butyl(2-(2,4-difluorophenyl)-2-hydroxyethyl)amino)propanenitrile , CAS No.782482-51-3

CAS: 782482-51-3 Cat. No.: S1012373 Molecular Weight: 282.33 PubChem CID: 11323519

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)N(CCC#N)CC(C1=C(C=C(C=C1)F)F)O
• IUPAC Name: 3-[tert-butyl-[(2S)-2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]propanenitrile
• InChIKey: TZANTSKRYJQTMM-CQSZACIVSA-N
• INCHI: 1S/C15H20F2N2O/c1-15(2,3)19(8-4-7-18)10-14(20)12-6-5-11(16)9-13(12)17/h5-6,9,14,20H,4,8,10H2,1-3H3/t14-/m1/s1
• Isomeric SMILES: CC(C)(C)N(CCC#N)C[C@H](C1=C(C=C(C=C1)F)F)O
• PubChem CID: 11323519
• Molecular Weight: 282.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aralkylamines Aryl fluorides Trialkylamines Secondary alcohols 1,2-aminoalcohols Nitriles Organofluorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aralkylamine - Aryl fluoride - Aryl halide - 1,2-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Aromatic alcohol - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Amine - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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: 282.330 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 282.154 Da
• Monoisotopic Mass: 282.154 Da
• Topological Polar Surface Area: 47.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 348.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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