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1-(2,2,2-trifluoroethyl)-1,4-diazepane dihydrochloride - 97%, high purity , CAS No.1171551-81-7

COA

Grade & Purity:

≥97%

Cas Number: 1171551-81-7
Molecular Weight: 255.11
MDL number: MFCD10686778 MFCD09040669
PubChem CID: 43810616

In stock

Item Number

D627100

Grouped product items
SKU	Size	Availability	Price	Qty
D627100-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$397.90
D627100-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,770.90

Basic Description

Synonyms	1-(2,2,2-trifluoroethyl)-1,4-diazepane dihydrochloride \| 1171551-81-7 \| 1-(2,2,2-trifluoroethyl)-1,4-diazepane \| dihydrochloride \| AKOS026744948 \| EN300-35824 \| F86079 \| A1-00866 \| 1-(2,2,2-trifluoroethyl)-1,4-diazepanedihydrochloride
Specifications & Purity	≥97%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Diazepanes
    - Subclass 1,4-diazepanes

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazepanes
Subclass	1,4-diazepanes
Intermediate Tree Nodes	Not available
Direct Parent	1,4-diazepanes
Alternative Parents	Trialkylamines Dialkylamines Azacyclic compounds Organofluorides Hydrochlorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	1,4-diazepane - Tertiary aliphatic amine - Tertiary amine - Secondary aliphatic amine - Azacycle - Secondary amine - Organic nitrogen compound - Hydrochloride - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Amine - Alkyl halide - Alkyl fluoride - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as 1,4-diazepanes. These are diazepanes having the two nitrogen atoms at position 1 and 4 of the diazepane ring.
External Descriptors	Not available
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

Names and Identifiers

IUPAC Name	1-(2,2,2-trifluoroethyl)-1,4-diazepane;dihydrochloride
INCHI	InChI=1S/C7H13F3N2.2ClH/c8-7(9,10)6-12-4-1-2-11-3-5-12;;/h11H,1-6H2;2*1H
InChIKey	XVAAALBCAORXPF-UHFFFAOYSA-N
Smiles	C1CNCCN(C1)CC(F)(F)F.Cl.Cl
Isomeric SMILES	C1CNCCN(C1)CC(F)(F)F.Cl.Cl
PubChem CID	43810616
Molecular Weight	255.11

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	255.110 g/mol
XLogP3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	254.056 Da
Monoisotopic Mass	254.056 Da
Topological Polar Surface Area	15.300 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	135.000
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	3

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