N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(4-methoxyphenoxy)ethyl]ethanamine

C13H17BrF3NO2 — CID 107488601

IUPACN-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(4-methoxyphenoxy)ethyl]ethanamine
SMILESCOc1ccc(OCCN(CCBr)CC(F)(F)F)cc1
InChIInChI=1S/C13H17BrF3NO2/c1-19-11-2-4-12(5-3-11)20-9-8-18(7-6-14)10-13(15,16)17/h2-5H,6-10H2,1H3
InChIKeyKXLIGPGUEBEUOJ-UHFFFAOYSA-N
MW356.18 g/mol
LogP3.33
Rot. Bonds8

About N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(4-methoxyphenoxy)ethyl]ethanamine

N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(4-methoxyphenoxy)ethyl]ethanamine (PubChem CID 107488601) has the molecular formula C13H17BrF3NO2 and a molecular weight of 356.18 g/mol. Its IUPAC name is N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(4-methoxyphenoxy)ethyl]ethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(4-methoxyphenoxy)ethyl]ethanamine
PubChem CID107488601
Molecular FormulaC13H17BrF3NO2
Molecular Weight356.18 g/mol
Exact Mass355.04
IUPAC NameN-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(4-methoxyphenoxy)ethyl]ethanamine
SMILESCOc1ccc(OCCN(CCBr)CC(F)(F)F)cc1
InChIInChI=1S/C13H17BrF3NO2/c1-19-11-2-4-12(5-3-11)20-9-8-18(7-6-14)10-13(15,16)17/h2-5H,6-10H2,1H3
InChIKeyKXLIGPGUEBEUOJ-UHFFFAOYSA-N
XLogP3.33
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Pramoxine
CID 4886
Pramoxine Hydrochloride
CID 73957
(2-Dimethylaminoethoxy)benzene
CID 26050
N,N-Dimethyl-2-(4-Phenoxyphenoxy)ethanamine
CID 87057595
Diethyl(2-phenoxyethyl)amine
CID 66150
4-[2-(4-Methoxyphenoxy)ethyl]morpholine
CID 1369444
1-(2-(4-(4-Fluorophenoxy)phenoxy)ethyl)pyrrolidine
CID 18678268
N-methyl-2-phenoxy-N-(2-phenoxyethyl)ethanamine
CID 4265241
Trimethyl(2-Phenoxyethyl)Azanium
CID 9725
Ammonium, (2-phenoxyethyl)trimethyl-, iodide
CID 30890
4-{2-[2-(4-Methoxyphenoxy)ethoxy]ethyl}morpholine
CID 1825289
3-(4-ethoxyphenoxy)-N,N-dimethyl-1-propanamine
CID 2181873

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(4-methoxyphenoxy)ethyl]ethanamine?
The IUPAC name of N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(4-methoxyphenoxy)ethyl]ethanamine (CID 107488601) is N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(4-methoxyphenoxy)ethyl]ethanamine.
What is the SMILES notation for N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(4-methoxyphenoxy)ethyl]ethanamine?
The canonical SMILES for N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(4-methoxyphenoxy)ethyl]ethanamine is COc1ccc(OCCN(CCBr)CC(F)(F)F)cc1.
What is the InChIKey of N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(4-methoxyphenoxy)ethyl]ethanamine?
The InChIKey is KXLIGPGUEBEUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO2/c1-19-11-2-4-12(5-3-11)20-9-8-18(7-6-14)10-13(15,16)17/h2-5H,6-10H2,1H3.
What are the key properties of N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(4-methoxyphenoxy)ethyl]ethanamine?
N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(4-methoxyphenoxy)ethyl]ethanamine has a molecular weight of 356.18 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(4-methoxyphenoxy)ethyl]ethanamine is sourced from PubChem (CID 107488601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).