4-(bromomethyl)-5-fluoro-1-benzothiophene-2-carbonitrile

C10H5BrFNS — CID 130805868

IUPAC4-(bromomethyl)-5-fluoro-1-benzothiophene-2-carbonitrile
SMILESN#Cc1cc2c(CBr)c(F)ccc2s1
InChIInChI=1S/C10H5BrFNS/c11-4-8-7-3-6(5-13)14-10(7)2-1-9(8)12/h1-3H,4H2
InChIKeyYFLCUBIULAZPJW-UHFFFAOYSA-N
MW270.13 g/mol
LogP3.81
Rot. Bonds1

About 4-(bromomethyl)-5-fluoro-1-benzothiophene-2-carbonitrile

4-(bromomethyl)-5-fluoro-1-benzothiophene-2-carbonitrile (PubChem CID 130805868) has the molecular formula C10H5BrFNS and a molecular weight of 270.13 g/mol. Its IUPAC name is 4-(bromomethyl)-5-fluoro-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name4-(bromomethyl)-5-fluoro-1-benzothiophene-2-carbonitrile
PubChem CID130805868
Molecular FormulaC10H5BrFNS
Molecular Weight270.13 g/mol
Exact Mass268.93
IUPAC Name4-(bromomethyl)-5-fluoro-1-benzothiophene-2-carbonitrile
SMILESN#Cc1cc2c(CBr)c(F)ccc2s1
InChIInChI=1S/C10H5BrFNS/c11-4-8-7-3-6(5-13)14-10(7)2-1-9(8)12/h1-3H,4H2
InChIKeyYFLCUBIULAZPJW-UHFFFAOYSA-N
XLogP3.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-fluoro-1-benzothiophene-2-carbonitrile?
The IUPAC name of 4-(bromomethyl)-5-fluoro-1-benzothiophene-2-carbonitrile (CID 130805868) is 4-(bromomethyl)-5-fluoro-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 4-(bromomethyl)-5-fluoro-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 4-(bromomethyl)-5-fluoro-1-benzothiophene-2-carbonitrile is N#Cc1cc2c(CBr)c(F)ccc2s1.
What is the InChIKey of 4-(bromomethyl)-5-fluoro-1-benzothiophene-2-carbonitrile?
The InChIKey is YFLCUBIULAZPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrFNS/c11-4-8-7-3-6(5-13)14-10(7)2-1-9(8)12/h1-3H,4H2.
What are the key properties of 4-(bromomethyl)-5-fluoro-1-benzothiophene-2-carbonitrile?
4-(bromomethyl)-5-fluoro-1-benzothiophene-2-carbonitrile has a molecular weight of 270.13 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-fluoro-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 130805868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).