1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-methylpropan-1-amine

C14H16BrF2NOS — CID 103207803

IUPAC1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-methylpropan-1-amine
SMILESCNC(CCOCC(F)F)c1csc2c(Br)cccc12
InChIInChI=1S/C14H16BrF2NOS/c1-18-12(5-6-19-7-13(16)17)10-8-20-14-9(10)3-2-4-11(14)15/h2-4,8,12-13,18H,5-7H2,1H3
InChIKeyNUYAFSNXTKPYBX-UHFFFAOYSA-N
MW364.26 g/mol
LogP4.60
Rot. Bonds7

About 1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-methylpropan-1-amine

1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-methylpropan-1-amine (PubChem CID 103207803) has the molecular formula C14H16BrF2NOS and a molecular weight of 364.26 g/mol. Its IUPAC name is 1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-methylpropan-1-amine
PubChem CID103207803
Molecular FormulaC14H16BrF2NOS
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-methylpropan-1-amine
SMILESCNC(CCOCC(F)F)c1csc2c(Br)cccc12
InChIInChI=1S/C14H16BrF2NOS/c1-18-12(5-6-19-7-13(16)17)10-8-20-14-9(10)3-2-4-11(14)15/h2-4,8,12-13,18H,5-7H2,1H3
InChIKeyNUYAFSNXTKPYBX-UHFFFAOYSA-N
XLogP4.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-methylpropan-1-amine 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)-3-(2,2-difluoroethoxy)-N-methylpropan-1-amine?
The IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-methylpropan-1-amine (CID 103207803) is 1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-methylpropan-1-amine.
What is the SMILES notation for 1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-methylpropan-1-amine?
The canonical SMILES for 1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-methylpropan-1-amine is CNC(CCOCC(F)F)c1csc2c(Br)cccc12.
What is the InChIKey of 1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-methylpropan-1-amine?
The InChIKey is NUYAFSNXTKPYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2NOS/c1-18-12(5-6-19-7-13(16)17)10-8-20-14-9(10)3-2-4-11(14)15/h2-4,8,12-13,18H,5-7H2,1H3.
What are the key properties of 1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-methylpropan-1-amine?
1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-methylpropan-1-amine has a molecular weight of 364.26 g/mol, XLogP of 4.60, 7 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)-3-(2,2-difluoroethoxy)-N-methylpropan-1-amine is sourced from PubChem (CID 103207803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).