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

C12H11BrF3NOS — CID 103207799

IUPAC1-(7-bromo-1-benzothiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESNC(COCC(F)(F)F)c1csc2c(Br)cccc12
InChIInChI=1S/C12H11BrF3NOS/c13-9-3-1-2-7-8(5-19-11(7)9)10(17)4-18-6-12(14,15)16/h1-3,5,10H,4,6,17H2
InChIKeyFVOZECVBCLUFEI-UHFFFAOYSA-N
MW354.19 g/mol
LogP4.24
Rot. Bonds4

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

1-(7-bromo-1-benzothiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 103207799) has the molecular formula C12H11BrF3NOS and a molecular weight of 354.19 g/mol. Its IUPAC name is 1-(7-bromo-1-benzothiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound Name1-(7-bromo-1-benzothiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID103207799
Molecular FormulaC12H11BrF3NOS
Molecular Weight354.19 g/mol
Exact Mass352.97
IUPAC Name1-(7-bromo-1-benzothiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESNC(COCC(F)(F)F)c1csc2c(Br)cccc12
InChIInChI=1S/C12H11BrF3NOS/c13-9-3-1-2-7-8(5-19-11(7)9)10(17)4-18-6-12(14,15)16/h1-3,5,10H,4,6,17H2
InChIKeyFVOZECVBCLUFEI-UHFFFAOYSA-N
XLogP4.24
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(7-bromo-1-benzothiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanamine (CID 103207799) is 1-(7-bromo-1-benzothiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for 1-(7-bromo-1-benzothiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for 1-(7-bromo-1-benzothiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanamine is NC(COCC(F)(F)F)c1csc2c(Br)cccc12.
What is the InChIKey of 1-(7-bromo-1-benzothiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is FVOZECVBCLUFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NOS/c13-9-3-1-2-7-8(5-19-11(7)9)10(17)4-18-6-12(14,15)16/h1-3,5,10H,4,6,17H2.
What are the key properties of 1-(7-bromo-1-benzothiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanamine?
1-(7-bromo-1-benzothiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 354.19 g/mol, XLogP of 4.24, 4 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)-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 103207799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).