3-[[3,5-Bis(trifluoromethyl)phenyl]amino]-4-[[(1R,2R)-2-(dipentylamino)cyclohexyl]amino]-3-cyclobutene-1,2-dione - ≥98%,≥99%(ee) , CAS No.1411983-40-8

CAS: 1411983-40-8 Cat. No.: B281709 Molecular Weight: 561.6 PubChem CID: 71507867

GRADE & PURITY ≥98%,≥99%(ee)

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%, ≥99%(ee)

Legal Information

Sold in collaboration with Daicel for research purposes only.

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%, ≥99%(ee)

Names and Identifiers

• Canonical Smiles: CCCCCN(CCCCC)C1CCCCC1NC2=C(C(=O)C2=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
• IUPAC Name: 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1R,2R)-2-(dipentylamino)cyclohexyl]amino]cyclobut-3-ene-1,2-dione
• InChIKey: QVSVNCRJIBUKAC-FGZHOGPDSA-N
• INCHI: 1S/C28H37F6N3O2/c1-3-5-9-13-37(14-10-6-4-2)22-12-8-7-11-21(22)36-24-23(25(38)26(24)39)35-20-16-18(27(29,30)31)15-19(17-20)28(32,33)34/h15-17,21-22,35-36H,3-14H2,1-2H3/t21-,22-/m1/s1
• Isomeric SMILES: CCCCCN(CCCCC)[C@@H]1CCCC[C@H]1NC2=C(C(=O)C2=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
• PubChem CID: 71507867
• Molecular Weight: 561.6

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Aniline and substituted anilines Secondary alkylarylamines Cyclohexylamines Primary aromatic amines Vinylogous amides Trialkylamines Cyclic ketones Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Aniline or substituted anilines - Cyclohexylamine - Secondary aliphatic/aromatic amine - Primary aromatic amine - Vinylogous amide - Tertiary amine - Cyclic ketone - Tertiary aliphatic amine - Secondary amine - Alkyl fluoride - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Amine - Alkyl halide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl 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: 561.600 g/mol
• XLogP3: 8.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 13
• Exact Mass: 561.279 Da
• Monoisotopic Mass: 561.279 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 840.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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