3-(Dibenzylamino)-2,2-difluoropropanoic acid - ≥95% , CAS No.890146-60-8

CAS: 890146-60-8 Cat. No.: D1303522 Molecular Weight: 305.32 PubChem CID: 11645169

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)CC(C(=O)O)(F)F
• IUPAC Name: 3-(dibenzylamino)-2,2-difluoropropanoic acid
• InChIKey: PIMXRMKJPFZDGP-UHFFFAOYSA-N
• INCHI: 1S/C17H17F2NO2/c18-17(19,16(21)22)13-20(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,21,22)
• Isomeric SMILES: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)CC(C(=O)O)(F)F
• PubChem CID: 11645169
• Molecular Weight: 305.32

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines Alpha-halocarboxylic acids Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Amino acid or derivatives - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: 305.320 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 305.123 Da
• Monoisotopic Mass: 305.123 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 331.000
• 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