4-(chloromethyl)-3-fluoro-1-benzothiophene-5-carbonitrile

C10H5ClFNS — CID 131096716

IUPAC4-(chloromethyl)-3-fluoro-1-benzothiophene-5-carbonitrile
SMILESN#Cc1ccc2scc(F)c2c1CCl
InChIInChI=1S/C10H5ClFNS/c11-3-7-6(4-13)1-2-9-10(7)8(12)5-14-9/h1-2,5H,3H2
InChIKeyNDYZXOJXDQZVFA-UHFFFAOYSA-N
MW225.68 g/mol
LogP3.65
Rot. Bonds1

About 4-(chloromethyl)-3-fluoro-1-benzothiophene-5-carbonitrile

4-(chloromethyl)-3-fluoro-1-benzothiophene-5-carbonitrile (PubChem CID 131096716) has the molecular formula C10H5ClFNS and a molecular weight of 225.68 g/mol. Its IUPAC name is 4-(chloromethyl)-3-fluoro-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name4-(chloromethyl)-3-fluoro-1-benzothiophene-5-carbonitrile
PubChem CID131096716
Molecular FormulaC10H5ClFNS
Molecular Weight225.68 g/mol
Exact Mass224.98
IUPAC Name4-(chloromethyl)-3-fluoro-1-benzothiophene-5-carbonitrile
SMILESN#Cc1ccc2scc(F)c2c1CCl
InChIInChI=1S/C10H5ClFNS/c11-3-7-6(4-13)1-2-9-10(7)8(12)5-14-9/h1-2,5H,3H2
InChIKeyNDYZXOJXDQZVFA-UHFFFAOYSA-N
XLogP3.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 53.65
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-(chloromethyl)-3-fluoro-1-benzothiophene-5-carbonitrile?
The IUPAC name of 4-(chloromethyl)-3-fluoro-1-benzothiophene-5-carbonitrile (CID 131096716) is 4-(chloromethyl)-3-fluoro-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 4-(chloromethyl)-3-fluoro-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 4-(chloromethyl)-3-fluoro-1-benzothiophene-5-carbonitrile is N#Cc1ccc2scc(F)c2c1CCl.
What is the InChIKey of 4-(chloromethyl)-3-fluoro-1-benzothiophene-5-carbonitrile?
The InChIKey is NDYZXOJXDQZVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClFNS/c11-3-7-6(4-13)1-2-9-10(7)8(12)5-14-9/h1-2,5H,3H2.
What are the key properties of 4-(chloromethyl)-3-fluoro-1-benzothiophene-5-carbonitrile?
4-(chloromethyl)-3-fluoro-1-benzothiophene-5-carbonitrile has a molecular weight of 225.68 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3-fluoro-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 131096716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).