1-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluoro-cyclohexanecarboxylic acid - ≥97% , CAS No.1986905-26-3

CAS: 1986905-26-3 Cat. No.: D631337 Molecular Weight: 401.4 EC Number: 841-826-9 PubChem CID: 121604311

GRADE & PURITY ≥97%

Synonyms

Z2865627793 | 1-Fmoc-4,4-difluoro-cyclohexanecarboxylic acid | PB41674 | D78918 | MFCD28389033 | SY321489 | 1-([(9H-Fluoren-9-ylmethoxy)carbonyl]amino)-4,4-difluorocyclohexane-1-carboxylic acid | 1986905-26-3 | 1-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Z2865627793 | 1-Fmoc-4, 4-difluoro-cyclohexanecarboxylic acid | PB41674 | D78918 | MFCD28389033 | SY321489 | 1-([(9H-Fluoren-9-ylmethoxy)carbonyl]amino)-4, 4-difluorocyclohexane-1-carboxylic acid | 1986905-26-3 | 1-(9H-fluoren-9-ylmethoxycarbonylamino)-4, 4-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC(CCC1(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)(F)F
• IUPAC Name: 1-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorocyclohexane-1-carboxylic acid
• InChIKey: MWFXVPLXBNBPSU-UHFFFAOYSA-N
• INCHI: 1S/C22H21F2NO4/c23-22(24)11-9-21(10-12-22,19(26)27)25-20(28)29-13-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,18H,9-13H2,(H,25,28)(H,26,27)
• Isomeric SMILES: C1CC(CCC1(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)(F)F
• Alternate CAS: 1986905-26-3
• PubChem CID: 121604311
• Molecular Weight: 401.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Fluorenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Fluorenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorenes
• Alternative Parents: Alpha amino acids and derivatives Cyclohexyl halides Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Fluorene - Alpha-amino acid or derivatives - Cyclohexyl halide - Carbamic acid ester - Carbonic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
• 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: 401.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 401.144 Da
• Monoisotopic Mass: 401.144 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 608.000
• 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