2-[(5-bromo-2-fluorophenyl)-chloromethyl]-1-benzothiophene

C15H9BrClFS — CID 24988171

IUPAC2-[(5-bromo-2-fluorophenyl)-chloromethyl]-1-benzothiophene
SMILESFc1ccc(Br)cc1C(Cl)c1cc2ccccc2s1
InChIInChI=1S/C15H9BrClFS/c16-10-5-6-12(18)11(8-10)15(17)14-7-9-3-1-2-4-13(9)19-14/h1-8,15H
InChIKeyDMKXTWCFKJCJOQ-UHFFFAOYSA-N
MW355.66 g/mol
LogP6.13
Rot. Bonds2

About 2-[(5-bromo-2-fluorophenyl)-chloromethyl]-1-benzothiophene

2-[(5-bromo-2-fluorophenyl)-chloromethyl]-1-benzothiophene (PubChem CID 24988171) has the molecular formula C15H9BrClFS and a molecular weight of 355.66 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)-chloromethyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)-chloromethyl]-1-benzothiophene
PubChem CID24988171
Molecular FormulaC15H9BrClFS
Molecular Weight355.66 g/mol
Exact Mass353.93
IUPAC Name2-[(5-bromo-2-fluorophenyl)-chloromethyl]-1-benzothiophene
SMILESFc1ccc(Br)cc1C(Cl)c1cc2ccccc2s1
InChIInChI=1S/C15H9BrClFS/c16-10-5-6-12(18)11(8-10)15(17)14-7-9-3-1-2-4-13(9)19-14/h1-8,15H
InChIKeyDMKXTWCFKJCJOQ-UHFFFAOYSA-N
XLogP6.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.66
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(5-bromo-2-fluorophenyl)-chloromethyl]-1-benzothiophene 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 2-[(5-bromo-2-fluorophenyl)-chloromethyl]-1-benzothiophene?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)-chloromethyl]-1-benzothiophene (CID 24988171) is 2-[(5-bromo-2-fluorophenyl)-chloromethyl]-1-benzothiophene.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)-chloromethyl]-1-benzothiophene?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)-chloromethyl]-1-benzothiophene is Fc1ccc(Br)cc1C(Cl)c1cc2ccccc2s1.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)-chloromethyl]-1-benzothiophene?
The InChIKey is DMKXTWCFKJCJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClFS/c16-10-5-6-12(18)11(8-10)15(17)14-7-9-3-1-2-4-13(9)19-14/h1-8,15H.
What are the key properties of 2-[(5-bromo-2-fluorophenyl)-chloromethyl]-1-benzothiophene?
2-[(5-bromo-2-fluorophenyl)-chloromethyl]-1-benzothiophene has a molecular weight of 355.66 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)-chloromethyl]-1-benzothiophene is sourced from PubChem (CID 24988171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).