3-(2-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine

C12H21BrF3NO — CID 80690484

IUPAC3-(2-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine
SMILESFC(F)(F)COCCCN1CCCC(CCBr)C1
InChIInChI=1S/C12H21BrF3NO/c13-5-4-11-3-1-6-17(9-11)7-2-8-18-10-12(14,15)16/h11H,1-10H2
InChIKeyRDFLLKPMLWESLC-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.45
Rot. Bonds7

About 3-(2-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine

3-(2-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine (PubChem CID 80690484) has the molecular formula C12H21BrF3NO and a molecular weight of 332.20 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine
PubChem CID80690484
Molecular FormulaC12H21BrF3NO
Molecular Weight332.20 g/mol
Exact Mass331.08
IUPAC Name3-(2-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine
SMILESFC(F)(F)COCCCN1CCCC(CCBr)C1
InChIInChI=1S/C12H21BrF3NO/c13-5-4-11-3-1-6-17(9-11)7-2-8-18-10-12(14,15)16/h11H,1-10H2
InChIKeyRDFLLKPMLWESLC-UHFFFAOYSA-N
XLogP3.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]ethanamine
CID 63762470
2-methoxy-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]methyl]ethanamine
CID 62593259
3-(2-bromoethyl)-1-pentylpiperidine
CID 80690908
3-(bromomethyl)-1-(4,4,4-trifluorobutyl)piperidine
CID 115518477
3-(2-bromoethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine
CID 114800427
3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)piperidine
CID 115518381
(3R)-3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine
CID 104975515
2-[3-(2-bromoethyl)piperidin-1-yl]-N,N-diethylethanamine
CID 107913841
1-(2-butoxyethyl)-3-(2-chloroethyl)piperidine
CID 63388194
N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-yl]methyl]propan-2-amine
CID 63828603
1-(3-bromopropyl)-3-(methoxymethyl)piperidine
CID 106588360
3-chloro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine
CID 63387608

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine?
The IUPAC name of 3-(2-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine (CID 80690484) is 3-(2-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine.
What is the SMILES notation for 3-(2-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine?
The canonical SMILES for 3-(2-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine is FC(F)(F)COCCCN1CCCC(CCBr)C1.
What is the InChIKey of 3-(2-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine?
The InChIKey is RDFLLKPMLWESLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrF3NO/c13-5-4-11-3-1-6-17(9-11)7-2-8-18-10-12(14,15)16/h11H,1-10H2.
What are the key properties of 3-(2-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine?
3-(2-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine has a molecular weight of 332.20 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine is sourced from PubChem (CID 80690484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).