1-(2-bromo-4,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine

C12H15BrF3NO3 — CID 103207094

IUPAC1-(2-bromo-4,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCOc1cc(Br)c(C(N)COCC(F)(F)F)cc1OC
InChIInChI=1S/C12H15BrF3NO3/c1-18-10-3-7(8(13)4-11(10)19-2)9(17)5-20-6-12(14,15)16/h3-4,9H,5-6,17H2,1-2H3
InChIKeyHTKMCJOUPPKIHP-UHFFFAOYSA-N
MW358.15 g/mol
LogP3.05
Rot. Bonds6

About 1-(2-bromo-4,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine

1-(2-bromo-4,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 103207094) has the molecular formula C12H15BrF3NO3 and a molecular weight of 358.15 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID103207094
Molecular FormulaC12H15BrF3NO3
Molecular Weight358.15 g/mol
Exact Mass357.02
IUPAC Name1-(2-bromo-4,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCOc1cc(Br)c(C(N)COCC(F)(F)F)cc1OC
InChIInChI=1S/C12H15BrF3NO3/c1-18-10-3-7(8(13)4-11(10)19-2)9(17)5-20-6-12(14,15)16/h3-4,9H,5-6,17H2,1-2H3
InChIKeyHTKMCJOUPPKIHP-UHFFFAOYSA-N
XLogP3.05
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.15
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-methoxy-4-methylphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207664
(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171198881
1-(2,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 16790008
(2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride
CID 171198902
1-(5-bromo-2-methylthiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207672
1-(3-bromo-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207108
1-(5-bromo-2-methoxy-4-methylphenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207667
3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanamide
CID 54935342
1-(2-bromo-4,5-dimethoxyphenyl)-2-(3-fluorophenyl)ethanamine
CID 43118220
1-(5-bromo-2-methoxy-4-methylphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207670
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 61149652
1-(2-bromo-4,5-dimethoxyphenyl)-2-(2-methylphenyl)ethanamine
CID 43118218

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine (CID 103207094) is 1-(2-bromo-4,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for 1-(2-bromo-4,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for 1-(2-bromo-4,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine is COc1cc(Br)c(C(N)COCC(F)(F)F)cc1OC.
What is the InChIKey of 1-(2-bromo-4,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is HTKMCJOUPPKIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO3/c1-18-10-3-7(8(13)4-11(10)19-2)9(17)5-20-6-12(14,15)16/h3-4,9H,5-6,17H2,1-2H3.
What are the key properties of 1-(2-bromo-4,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
1-(2-bromo-4,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 358.15 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 103207094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).