1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-1-amine

C12H17BrF3NOS — CID 103208006

IUPAC1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCCNC(CCOCC(F)(F)F)c1cc(Br)c(C)s1
InChIInChI=1S/C12H17BrF3NOS/c1-3-17-10(4-5-18-7-12(14,15)16)11-6-9(13)8(2)19-11/h6,10,17H,3-5,7H2,1-2H3
InChIKeyADWGSWQSAKKAJJ-UHFFFAOYSA-N
MW360.24 g/mol
LogP4.44
Rot. Bonds7

About 1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-1-amine

1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 103208006) has the molecular formula C12H17BrF3NOS and a molecular weight of 360.24 g/mol. Its IUPAC name is 1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID103208006
Molecular FormulaC12H17BrF3NOS
Molecular Weight360.24 g/mol
Exact Mass359.02
IUPAC Name1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCCNC(CCOCC(F)(F)F)c1cc(Br)c(C)s1
InChIInChI=1S/C12H17BrF3NOS/c1-3-17-10(4-5-18-7-12(14,15)16)11-6-9(13)8(2)19-11/h6,10,17H,3-5,7H2,1-2H3
InChIKeyADWGSWQSAKKAJJ-UHFFFAOYSA-N
XLogP4.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-5-chlorothiophen-2-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103208018
1-(4-bromo-5-methylthiophen-2-yl)-3-cyclopentyl-N-ethylpropan-1-amine
CID 102827500
1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 79992190
1-(4-bromo-5-methylthiophen-2-yl)-2-cyclopropyl-N-ethylethanamine
CID 102827664
3-bromo-5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-chlorothiophene
CID 103211471
1-(4-bromo-5-methylthiophen-2-yl)-2-cyclohexyl-N-ethylethanamine
CID 102827632
1-(4-bromo-5-methylthiophen-2-yl)-N-propyldecan-1-amine
CID 102827908
1-(4-bromo-5-methylthiophen-2-yl)-N-propylheptan-1-amine
CID 102827771
1-(5-bromo-2-methoxy-4-methylphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207670
N-ethyl-1-[5-(methoxymethyl)furan-2-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207960
1-(4,5-dibromothiophen-2-yl)-N-ethylpentan-1-amine
CID 80533934
N-ethyl-1-(5-ethylthiophen-2-yl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207286

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 103208006) is 1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-1-amine is CCNC(CCOCC(F)(F)F)c1cc(Br)c(C)s1.
What is the InChIKey of 1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is ADWGSWQSAKKAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrF3NOS/c1-3-17-10(4-5-18-7-12(14,15)16)11-6-9(13)8(2)19-11/h6,10,17H,3-5,7H2,1-2H3.
What are the key properties of 1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 360.24 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 103208006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).