1-(2-bromo-4-methoxyphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine

C13H17BrF3NO2 — CID 103207435

IUPAC1-(2-bromo-4-methoxyphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCCNC(COCC(F)(F)F)c1ccc(OC)cc1Br
InChIInChI=1S/C13H17BrF3NO2/c1-3-18-12(7-20-8-13(15,16)17)10-5-4-9(19-2)6-11(10)14/h4-6,12,18H,3,7-8H2,1-2H3
InChIKeyIGORLHBYHIHLHA-UHFFFAOYSA-N
MW356.18 g/mol
LogP3.69
Rot. Bonds7

About 1-(2-bromo-4-methoxyphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine

1-(2-bromo-4-methoxyphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 103207435) has the molecular formula C13H17BrF3NO2 and a molecular weight of 356.18 g/mol. Its IUPAC name is 1-(2-bromo-4-methoxyphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound Name1-(2-bromo-4-methoxyphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID103207435
Molecular FormulaC13H17BrF3NO2
Molecular Weight356.18 g/mol
Exact Mass355.04
IUPAC Name1-(2-bromo-4-methoxyphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCCNC(COCC(F)(F)F)c1ccc(OC)cc1Br
InChIInChI=1S/C13H17BrF3NO2/c1-3-18-12(7-20-8-13(15,16)17)10-5-4-9(19-2)6-11(10)14/h4-6,12,18H,3,7-8H2,1-2H3
InChIKeyIGORLHBYHIHLHA-UHFFFAOYSA-N
XLogP3.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dibromophenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207295
1-(5-bromo-2-methoxy-4-methylphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207670
N-[1-(2-chloro-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103207420
1-(2-bromo-5-methoxyphenyl)-2-ethoxy-N-ethylethanamine
CID 105164999
N-ethyl-2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trifluorophenyl)ethanamine
CID 103215253
2-bromo-1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxybenzene
CID 103210755
1-(2,4-dibromophenyl)-2-ethoxy-N-ethylethanamine
CID 107946286
N-ethyl-1-(4-methoxy-2-methylphenyl)-2-propoxyethanamine
CID 65313666
1-(2-bromo-4-methoxyphenyl)-2-cycloheptyl-N-ethylethanamine
CID 114457634
N-ethyl-1-(5-ethylthiophen-2-yl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207286
1-(2-bromo-4-methoxyphenyl)-N-propylpropan-1-amine
CID 60787472
[1-(2-bromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]hydrazine
CID 103217513

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methoxyphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of 1-(2-bromo-4-methoxyphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine (CID 103207435) is 1-(2-bromo-4-methoxyphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for 1-(2-bromo-4-methoxyphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for 1-(2-bromo-4-methoxyphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine is CCNC(COCC(F)(F)F)c1ccc(OC)cc1Br.
What is the InChIKey of 1-(2-bromo-4-methoxyphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is IGORLHBYHIHLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO2/c1-3-18-12(7-20-8-13(15,16)17)10-5-4-9(19-2)6-11(10)14/h4-6,12,18H,3,7-8H2,1-2H3.
What are the key properties of 1-(2-bromo-4-methoxyphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine?
1-(2-bromo-4-methoxyphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 356.18 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methoxyphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 103207435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).