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tert-butyl 4-(difluoromethyl)piperidine-1-carboxylate - 97%, high purity , CAS No.1093759-68-2
Basic Description
Synonyms
1,1-Dimethylethyl 4-(difluoromethyl)-1-piperidinecarboxylate | AS-83419 | 1093759-68-2 | UZTUVAKJCZJUJS-UHFFFAOYSA-N | 1-Boc-4-(difluoromethyl)piperidine | SCHEMBL2706672 | 1-BOC-4-DIFLUOROMETHYLPIPERIDINE | 1-N-Boc-4-difluoromethylpiperidine | AKOS025403
Specifications & Purity
≥97%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Piperidines
Subclass
Piperidinecarboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Piperidinecarboxylic acids
Alternative Parents
Carbamate esters Tertiary amines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
Piperidinecarboxylic acid - Carbamic acid ester - Tertiary amine - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Amine - Alkyl halide - Aliphatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid group.
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.
Names and Identifiers
IUPAC Name
tert-butyl 4-(difluoromethyl)piperidine-1-carboxylate
INCHI
InChI=1S/C11H19F2NO2/c1-11(2,3)16-10(15)14-6-4-8(5-7-14)9(12)13/h8-9H,4-7H2,1-3H3
InChIKey
UZTUVAKJCZJUJS-UHFFFAOYSA-N
Smiles
CC(C)(C)OC(=O)N1CCC(CC1)C(F)F
Isomeric SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C(F)F
Alternate CAS
1093759-68-2
PubChem CID
49759148
Molecular Weight
235.28
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
235.270 g/mol
XLogP3
2.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
235.138 Da
Monoisotopic Mass
235.138 Da
Topological Polar Surface Area
29.500 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
243.000
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
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