7-(bromomethyl)-5-fluoro-1-benzothiophene-3-carbaldehyde

C10H6BrFOS — CID 131098475

IUPAC7-(bromomethyl)-5-fluoro-1-benzothiophene-3-carbaldehyde
SMILESO=Cc1csc2c(CBr)cc(F)cc12
InChIInChI=1S/C10H6BrFOS/c11-3-6-1-8(12)2-9-7(4-13)5-14-10(6)9/h1-2,4-5H,3H2
InChIKeyKZDBSKPWLJJGRX-UHFFFAOYSA-N
MW273.13 g/mol
LogP3.75
Rot. Bonds2

About 7-(bromomethyl)-5-fluoro-1-benzothiophene-3-carbaldehyde

7-(bromomethyl)-5-fluoro-1-benzothiophene-3-carbaldehyde (PubChem CID 131098475) has the molecular formula C10H6BrFOS and a molecular weight of 273.13 g/mol. Its IUPAC name is 7-(bromomethyl)-5-fluoro-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name7-(bromomethyl)-5-fluoro-1-benzothiophene-3-carbaldehyde
PubChem CID131098475
Molecular FormulaC10H6BrFOS
Molecular Weight273.13 g/mol
Exact Mass271.93
IUPAC Name7-(bromomethyl)-5-fluoro-1-benzothiophene-3-carbaldehyde
SMILESO=Cc1csc2c(CBr)cc(F)cc12
InChIInChI=1S/C10H6BrFOS/c11-3-6-1-8(12)2-9-7(4-13)5-14-10(6)9/h1-2,4-5H,3H2
InChIKeyKZDBSKPWLJJGRX-UHFFFAOYSA-N
XLogP3.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-5-fluoro-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 7-(bromomethyl)-5-fluoro-1-benzothiophene-3-carbaldehyde (CID 131098475) is 7-(bromomethyl)-5-fluoro-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 7-(bromomethyl)-5-fluoro-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 7-(bromomethyl)-5-fluoro-1-benzothiophene-3-carbaldehyde is O=Cc1csc2c(CBr)cc(F)cc12.
What is the InChIKey of 7-(bromomethyl)-5-fluoro-1-benzothiophene-3-carbaldehyde?
The InChIKey is KZDBSKPWLJJGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrFOS/c11-3-6-1-8(12)2-9-7(4-13)5-14-10(6)9/h1-2,4-5H,3H2.
What are the key properties of 7-(bromomethyl)-5-fluoro-1-benzothiophene-3-carbaldehyde?
7-(bromomethyl)-5-fluoro-1-benzothiophene-3-carbaldehyde has a molecular weight of 273.13 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-5-fluoro-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 131098475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).