4-(1-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine

C12H21BrF3NO — CID 106838250

IUPAC4-(1-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine
SMILESCC(Br)C1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C12H21BrF3NO/c1-10(13)11-3-6-17(7-4-11)5-2-8-18-9-12(14,15)16/h10-11H,2-9H2,1H3
InChIKeyOIMHSNVHHSWAPE-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.45
Rot. Bonds6

About 4-(1-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine

4-(1-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine (PubChem CID 106838250) has the molecular formula C12H21BrF3NO and a molecular weight of 332.20 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine
PubChem CID106838250
Molecular FormulaC12H21BrF3NO
Molecular Weight332.20 g/mol
Exact Mass331.08
IUPAC Name4-(1-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine
SMILESCC(Br)C1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C12H21BrF3NO/c1-10(13)11-3-6-17(7-4-11)5-2-8-18-9-12(14,15)16/h10-11H,2-9H2,1H3
InChIKeyOIMHSNVHHSWAPE-UHFFFAOYSA-N
XLogP3.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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

N-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]ethanamine
CID 63853081
4-(1-bromoethyl)-1-[2-(2-methylpropoxy)ethyl]piperidine
CID 106838360
4-(1-bromoethyl)-1-(2-methoxyethyl)piperidine
CID 106838203
4-(1-bromoethyl)-1-heptylpiperidine
CID 106838196
2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]methyl]propan-2-amine
CID 62592230
2-methyl-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine
CID 61491188
2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butanenitrile
CID 63339270
(3R)-3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine
CID 104975515
N-ethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]ethanamine
CID 55257799
N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-yl]methyl]propan-2-amine
CID 63828603
1-(1-methylpiperidin-4-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 63828546
4-bromo-1-(2,2,2-trifluoroethoxy)pentane
CID 54772582

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine?
The IUPAC name of 4-(1-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine (CID 106838250) is 4-(1-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine.
What is the SMILES notation for 4-(1-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine?
The canonical SMILES for 4-(1-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine is CC(Br)C1CCN(CCCOCC(F)(F)F)CC1.
What is the InChIKey of 4-(1-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine?
The InChIKey is OIMHSNVHHSWAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrF3NO/c1-10(13)11-3-6-17(7-4-11)5-2-8-18-9-12(14,15)16/h10-11H,2-9H2,1H3.
What are the key properties of 4-(1-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine?
4-(1-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine has a molecular weight of 332.20 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine is sourced from PubChem (CID 106838250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).