1,1-Bis(4-fluorophenyl)-2-[(4-methylbenzyl)amino]-1-ethanol , CAS No.338770-98-2

CAS: 338770-98-2 Cat. No.: B1269902 Molecular Weight: 353.41 PubChem CID: 3751170

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)CNCC(C2=CC=C(C=C2)F)(C3=CC=C(C=C3)F)O
• IUPAC Name: 1,1-bis(4-fluorophenyl)-2-[(4-methylphenyl)methylamino]ethanol
• InChIKey: YVNQTMSLLRGDEI-UHFFFAOYSA-N
• INCHI: 1S/C22H21F2NO/c1-16-2-4-17(5-3-16)14-25-15-22(26,18-6-10-20(23)11-7-18)19-8-12-21(24)13-9-19/h2-13,25-26H,14-15H2,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)CNCC(C2=CC=C(C=C2)F)(C3=CC=C(C=C3)F)O
• PubChem CID: 3751170
• Molecular Weight: 353.41

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylmethylamines Benzylamines Toluenes Fluorobenzenes Aralkylamines Aryl fluorides Tertiary alcohols 1,2-aminoalcohols Dialkylamines Organofluorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Benzylamine - Phenylmethylamine - Fluorobenzene - Halobenzene - Toluene - Aralkylamine - Aryl fluoride - Aryl halide - Tertiary alcohol - 1,2-aminoalcohol - Secondary amine - Secondary aliphatic amine - Aromatic alcohol - Alcohol - Organohalogen compound - Organic oxygen compound - Organofluoride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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: 353.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 353.159 Da
• Monoisotopic Mass: 353.159 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 386.000
• 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