1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine

C13H13BrF3NOS — CID 103207802

IUPAC1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCNC(COCC(F)(F)F)c1csc2c(Br)cccc12
InChIInChI=1S/C13H13BrF3NOS/c1-18-11(5-19-7-13(15,16)17)9-6-20-12-8(9)3-2-4-10(12)14/h2-4,6,11,18H,5,7H2,1H3
InChIKeyWFPBNKXOGKHUFP-UHFFFAOYSA-N
MW368.22 g/mol
LogP4.50
Rot. Bonds5

About 1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine

1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 103207802) has the molecular formula C13H13BrF3NOS and a molecular weight of 368.22 g/mol. Its IUPAC name is 1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound Name1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID103207802
Molecular FormulaC13H13BrF3NOS
Molecular Weight368.22 g/mol
Exact Mass366.99
IUPAC Name1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCNC(COCC(F)(F)F)c1csc2c(Br)cccc12
InChIInChI=1S/C13H13BrF3NOS/c1-18-11(5-19-7-13(15,16)17)9-6-20-12-8(9)3-2-4-10(12)14/h2-4,6,11,18H,5,7H2,1H3
InChIKeyWFPBNKXOGKHUFP-UHFFFAOYSA-N
XLogP4.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine (CID 103207802) is 1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for 1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for 1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine is CNC(COCC(F)(F)F)c1csc2c(Br)cccc12.
What is the InChIKey of 1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is WFPBNKXOGKHUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NOS/c1-18-11(5-19-7-13(15,16)17)9-6-20-12-8(9)3-2-4-10(12)14/h2-4,6,11,18H,5,7H2,1H3.
What are the key properties of 1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine?
1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 368.22 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 103207802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).