1-(5-bromo-2-methoxy-4-methylphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine

C12H15BrF3NO2 — CID 103207664

IUPAC1-(5-bromo-2-methoxy-4-methylphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCOc1cc(C)c(Br)cc1C(N)COCC(F)(F)F
InChIInChI=1S/C12H15BrF3NO2/c1-7-3-11(18-2)8(4-9(7)13)10(17)5-19-6-12(14,15)16/h3-4,10H,5-6,17H2,1-2H3
InChIKeyAUYZEMQKLJEMSZ-UHFFFAOYSA-N
MW342.16 g/mol
LogP3.34
Rot. Bonds5

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

1-(5-bromo-2-methoxy-4-methylphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 103207664) has the molecular formula C12H15BrF3NO2 and a molecular weight of 342.16 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxy-4-methylphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxy-4-methylphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID103207664
Molecular FormulaC12H15BrF3NO2
Molecular Weight342.16 g/mol
Exact Mass341.02
IUPAC Name1-(5-bromo-2-methoxy-4-methylphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCOc1cc(C)c(Br)cc1C(N)COCC(F)(F)F
InChIInChI=1S/C12H15BrF3NO2/c1-7-3-11(18-2)8(4-9(7)13)10(17)5-19-6-12(14,15)16/h3-4,10H,5-6,17H2,1-2H3
InChIKeyAUYZEMQKLJEMSZ-UHFFFAOYSA-N
XLogP3.34
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methoxy-4-methylphenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207667
1-(5-bromo-2-methoxy-4-methylphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207670
1-(2-bromo-4,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207094
1-(2,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 16790008
1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 65439545
1-(5-bromo-2-methoxy-4-methylphenyl)-3,4,4-trimethylpentan-1-amine
CID 65439926
1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3-tetrafluoropropan-1-amine
CID 79660994
1-bromo-5-(1-chloro-3,3,3-trifluoropropyl)-4-methoxy-2-methylbenzene
CID 65432991
1-(5-bromo-2-methoxy-4-methylphenyl)-2-(2-fluorophenyl)ethanamine
CID 65440683
1-(5-bromo-2-methylthiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207672
1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,2-trifluoroethanol
CID 65433362
1-(5-bromo-2-methoxy-4-methylphenyl)-3-cyclopentylpropan-1-amine
CID 65439927

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxy-4-methylphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of 1-(5-bromo-2-methoxy-4-methylphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine (CID 103207664) is 1-(5-bromo-2-methoxy-4-methylphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for 1-(5-bromo-2-methoxy-4-methylphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for 1-(5-bromo-2-methoxy-4-methylphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine is COc1cc(C)c(Br)cc1C(N)COCC(F)(F)F.
What is the InChIKey of 1-(5-bromo-2-methoxy-4-methylphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is AUYZEMQKLJEMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO2/c1-7-3-11(18-2)8(4-9(7)13)10(17)5-19-6-12(14,15)16/h3-4,10H,5-6,17H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methoxy-4-methylphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
1-(5-bromo-2-methoxy-4-methylphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 342.16 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxy-4-methylphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 103207664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).