4-(dimethylamino)-4-(3-fluorophenyl)cyclohexan-1-one - ≥97% , CAS No.863514-54-9

CAS: 863514-54-9 Cat. No.: C634755 Molecular Weight: 235.3 PubChem CID: 57475111

GRADE & PURITY ≥97%

Synonyms

863514-54-9 | 4-(dimethylamino)-4-(3-fluorophenyl)cyclohexan-1-one | Cyclohexanone, 4-(dimethylamino)-4-(3-fluorophenyl)- | Cyclohexanone, 4-(3-fluorophenyl)-4-(dimethylamino)- | SCHEMBL517439 | MFCD28501828 | SB13826 | AS-54200 | P17623 | 4-dimethylamino

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

863514-54-9 | 4-(dimethylamino)-4-(3-fluorophenyl)cyclohexan-1-one | Cyclohexanone, 4-(dimethylamino)-4-(3-fluorophenyl)- | Cyclohexanone, 4-(3-fluorophenyl)-4-(dimethylamino)- | SCHEMBL517439 | MFCD28501828 | SB13826 | AS-54200 | P17623 | 4-dimethylamino

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN(C)C1(CCC(=O)CC1)C2=CC(=CC=C2)F
• IUPAC Name: 4-(dimethylamino)-4-(3-fluorophenyl)cyclohexan-1-one
• InChIKey: KBSNWMBGOWOJDD-UHFFFAOYSA-N
• INCHI: 1S/C14H18FNO/c1-16(2)14(8-6-13(17)7-9-14)11-4-3-5-12(15)10-11/h3-5,10H,6-9H2,1-2H3
• Isomeric SMILES: CN(C)C1(CCC(=O)CC1)C2=CC(=CC=C2)F
• PubChem CID: 57475111
• Molecular Weight: 235.3

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 Cyclic ketones Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Ketone - Cyclic ketone - Tertiary aliphatic amine - Tertiary amine - Amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - 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: 235.300 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 235.137 Da
• Monoisotopic Mass: 235.137 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 280.000
• 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