4-(Benzyl(methyl)amino)-3,5-difluorobenzoic acid - ≥97% , CAS No.1404196-20-8

CAS: 1404196-20-8 Cat. No.: B1004426 Molecular Weight: 277.27 PubChem CID: 63076160

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN(CC1=CC=CC=C1)C2=C(C=C(C=C2F)C(=O)O)F
• IUPAC Name: 4-[benzyl(methyl)amino]-3,5-difluorobenzoic acid
• InChIKey: MMNHHHWZKYKLCL-UHFFFAOYSA-N
• INCHI: 1S/C15H13F2NO2/c1-18(9-10-5-3-2-4-6-10)14-12(16)7-11(15(19)20)8-13(14)17/h2-8H,9H2,1H3,(H,19,20)
• Isomeric SMILES: CN(CC1=CC=CC=C1)C2=C(C=C(C=C2F)C(=O)O)F
• PubChem CID: 63076160
• Molecular Weight: 277.27

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: Phenylbenzamines
• Alternative Parents: 3-halobenzoic acids Aminobenzoic acids Halobenzoic acids Benzoic acids Aniline and substituted anilines Benzoyl derivatives Benzylamines Dialkylarylamines Aralkylamines Fluorobenzenes Aryl fluorides Amino acids Carboxylic acids Organofluorides Organic oxides Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Aminobenzoic acid - Aminobenzoic acid or derivatives - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - Benzylamine - Aralkylamine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Tertiary amine - Amino acid or derivatives - Amino acid - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organofluoride - Organic oxide - Organic nitrogen compound - Organohalogen compound - Organic oxygen compound - Organonitrogen compound - Amine - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• 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: 277.270 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 277.091 Da
• Monoisotopic Mass: 277.091 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 322.000
• 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