3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-fluoroaniline

C15H13BrFNOS — CID 79223415

IUPAC3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-fluoroaniline
SMILESNc1cc(F)cc(Br)c1OCC1CSc2ccccc21
InChIInChI=1S/C15H13BrFNOS/c16-12-5-10(17)6-13(18)15(12)19-7-9-8-20-14-4-2-1-3-11(9)14/h1-6,9H,7-8,18H2
InChIKeyJYQJAGJLPRBQTN-UHFFFAOYSA-N
MW354.24 g/mol
LogP4.44
Rot. Bonds3

About 3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-fluoroaniline

3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-fluoroaniline (PubChem CID 79223415) has the molecular formula C15H13BrFNOS and a molecular weight of 354.24 g/mol. Its IUPAC name is 3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-fluoroaniline.

Molecular Properties

Compound Name3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-fluoroaniline
PubChem CID79223415
Molecular FormulaC15H13BrFNOS
Molecular Weight354.24 g/mol
Exact Mass352.99
IUPAC Name3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-fluoroaniline
SMILESNc1cc(F)cc(Br)c1OCC1CSc2ccccc21
InChIInChI=1S/C15H13BrFNOS/c16-12-5-10(17)6-13(18)15(12)19-7-9-8-20-14-4-2-1-3-11(9)14/h1-6,9H,7-8,18H2
InChIKeyJYQJAGJLPRBQTN-UHFFFAOYSA-N
XLogP4.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-fluoroaniline 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 3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-fluoroaniline?
The IUPAC name of 3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-fluoroaniline (CID 79223415) is 3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-fluoroaniline.
What is the SMILES notation for 3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-fluoroaniline?
The canonical SMILES for 3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-fluoroaniline is Nc1cc(F)cc(Br)c1OCC1CSc2ccccc21.
What is the InChIKey of 3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-fluoroaniline?
The InChIKey is JYQJAGJLPRBQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNOS/c16-12-5-10(17)6-13(18)15(12)19-7-9-8-20-14-4-2-1-3-11(9)14/h1-6,9H,7-8,18H2.
What are the key properties of 3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-fluoroaniline?
3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-fluoroaniline has a molecular weight of 354.24 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-fluoroaniline is sourced from PubChem (CID 79223415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).