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

C13H17BrF3NO2 — CID 107488340

IUPACN-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methoxyphenoxy)ethyl]ethanamine
SMILESCOc1ccccc1OCCN(CCBr)CC(F)(F)F
InChIInChI=1S/C13H17BrF3NO2/c1-19-11-4-2-3-5-12(11)20-9-8-18(7-6-14)10-13(15,16)17/h2-5H,6-10H2,1H3
InChIKeyDLZMWXUBUSFSIL-UHFFFAOYSA-N
MW356.18 g/mol
LogP3.33
Rot. Bonds8

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

N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methoxyphenoxy)ethyl]ethanamine (PubChem CID 107488340) 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-(2-methoxyphenoxy)ethyl]ethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methoxyphenoxy)ethyl]ethanamine
PubChem CID107488340
Molecular FormulaC13H17BrF3NO2
Molecular Weight356.18 g/mol
Exact Mass355.04
IUPAC NameN-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methoxyphenoxy)ethyl]ethanamine
SMILESCOc1ccccc1OCCN(CCBr)CC(F)(F)F
InChIInChI=1S/C13H17BrF3NO2/c1-19-11-4-2-3-5-12(11)20-9-8-18(7-6-14)10-13(15,16)17/h2-5H,6-10H2,1H3
InChIKeyDLZMWXUBUSFSIL-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

2-[2-(2-ethoxyphenoxy)ethyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 103864883
2-[2-methoxyethyl-[2-(2-methoxyphenoxy)ethyl]amino]ethanol
CID 115613810
1-methoxy-2-[12-(2-methoxyphenoxy)dodecoxy]benzene
CID 134880850
N-butyl-N-[3-(2-methoxyphenoxy)propyl]butan-1-amine
CID 5262106
2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]aniline
CID 60892311
N-(2-chloroethyl)-N-[2-(2-methoxyphenoxy)ethyl]-2-(2-methylphenoxy)ethanamine;hydrochloride
CID 3048671
2-[2-(2-chlorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258602
N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-(2-methoxyphenoxy)-N-methylethanamine
CID 14895640
1-[3-(bromomethyl)-3-methylhexoxy]-2-methoxybenzene
CID 66050883
2-[2-(dimethylamino)ethyl-[2-(2-methoxyphenoxy)ethyl]amino]acetic acid
CID 107425771
1-[3-(bromomethyl)-3-ethylpentoxy]-2-methoxybenzene
CID 66050017
2-amino-N-[2-(2-methoxyphenoxy)ethyl]-N-methylacetamide;hydrochloride
CID 119294047

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methoxyphenoxy)ethyl]ethanamine?
The IUPAC name of N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methoxyphenoxy)ethyl]ethanamine (CID 107488340) is N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methoxyphenoxy)ethyl]ethanamine.
What is the SMILES notation for N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methoxyphenoxy)ethyl]ethanamine?
The canonical SMILES for N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methoxyphenoxy)ethyl]ethanamine is COc1ccccc1OCCN(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methoxyphenoxy)ethyl]ethanamine?
The InChIKey is DLZMWXUBUSFSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO2/c1-19-11-4-2-3-5-12(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-(2-methoxyphenoxy)ethyl]ethanamine?
N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-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-(2-methoxyphenoxy)ethyl]ethanamine is sourced from PubChem (CID 107488340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).