1-(4,5-Dihydro-1H-1,5-methanobenzo[d]azepin-3(2H)-yl)-2,2,2-trifluoroethanone - ≥97% , CAS No.230615-51-7

CAS: 230615-51-7 Cat. No.: D588282 Molecular Weight: 255.23

GRADE & PURITY ≥97%

Synonyms

1,5-Methano-1H-3-benzazepine, 2,3,4,5-tetrahydro-3-(trifluoroacetyl)- | AKOS016005210 | 1-(10-Aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone | 1-(10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2trifluoro-ethanon

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

1, 5-Methano-1H-3-benzazepine, 2, 3, 4, 5-tetrahydro-3-(trifluoroacetyl)- | AKOS016005210 | 1-(10-Aza-tricyclo[6.3.1.02, 7]dodeca-2(7), 3, 5-trien-10-yl)-2, 2, 2-trifluoro-ethanone | 1-(10-aza-tricyclo[6.3.1.02, 7]dodeca-2(7), 3, 5-trien-10-yl)-2, 2, 2trifluoro-ethanon

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C2CN(CC1C3=CC=CC=C23)C(=O)C(F)(F)F
• IUPAC Name: 1-(10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone
• InChIKey: LMOTUASGGOAXPT-UHFFFAOYSA-N
• INCHI: 1S/C13H12F3NO/c14-13(15,16)12(18)17-6-8-5-9(7-17)11-4-2-1-3-10(8)11/h1-4,8-9H,5-7H2
• Isomeric SMILES: C1C2CN(CC1C3=CC=CC=C23)C(=O)C(F)(F)F
• Molecular Weight: 255.23
• Reaxy-Rn: 14639656
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14639656&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzazepines
• Alternative Parents: N-acylpiperidines Indanes Azepines Tertiary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazepine - Indane - N-acyl-piperidine - Azepine - Benzenoid - Piperidine - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Alkyl fluoride - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
• 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: 255.230 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 255.087 Da
• Monoisotopic Mass: 255.087 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 335.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1