2-(4-fluoro-3-iodo-1-benzothiophen-2-yl)acetonitrile

C10H5FINS — CID 131001500

IUPAC2-(4-fluoro-3-iodo-1-benzothiophen-2-yl)acetonitrile
SMILESN#CCc1sc2cccc(F)c2c1I
InChIInChI=1S/C10H5FINS/c11-6-2-1-3-7-9(6)10(12)8(14-7)4-5-13/h1-3H,4H2
InChIKeyYOBAYDIASNAJEC-UHFFFAOYSA-N
MW317.13 g/mol
LogP3.71
Rot. Bonds1

About 2-(4-fluoro-3-iodo-1-benzothiophen-2-yl)acetonitrile

2-(4-fluoro-3-iodo-1-benzothiophen-2-yl)acetonitrile (PubChem CID 131001500) has the molecular formula C10H5FINS and a molecular weight of 317.13 g/mol. Its IUPAC name is 2-(4-fluoro-3-iodo-1-benzothiophen-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-fluoro-3-iodo-1-benzothiophen-2-yl)acetonitrile
PubChem CID131001500
Molecular FormulaC10H5FINS
Molecular Weight317.13 g/mol
Exact Mass316.92
IUPAC Name2-(4-fluoro-3-iodo-1-benzothiophen-2-yl)acetonitrile
SMILESN#CCc1sc2cccc(F)c2c1I
InChIInChI=1S/C10H5FINS/c11-6-2-1-3-7-9(6)10(12)8(14-7)4-5-13/h1-3H,4H2
InChIKeyYOBAYDIASNAJEC-UHFFFAOYSA-N
XLogP3.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-iodo-1-benzothiophen-2-amine
CID 130788725
2-(bromomethyl)-4-iodo-1-benzothiophene-3-carbonitrile
CID 130839250
3,4-difluoro-1-benzothiophen-2-ol
CID 131053776
[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine
CID 62458040
2,4-difluoro-1-benzothiophene-3-thiol
CID 130971711
[4-fluoro-3-(2,2,2-trifluoroethoxymethyl)-1-benzothiophen-2-yl]methanamine
CID 62443877
[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methanamine
CID 62452061
N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,3,3-trimethylbutan-2-amine
CID 62425959
3-(hydroxymethyl)-4-iodo-1-benzothiophene-2-carbonitrile
CID 130971089
4-(3-iodo-1-benzothiophen-2-yl)butanenitrile
CID 11012852
2-(2-methyl-3-sulfanyl-1-benzothiophen-4-yl)acetonitrile
CID 131001454
2-(2-chloro-3-hydroxy-1-benzothiophen-4-yl)acetonitrile
CID 131218580

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-iodo-1-benzothiophen-2-yl)acetonitrile?
The IUPAC name of 2-(4-fluoro-3-iodo-1-benzothiophen-2-yl)acetonitrile (CID 131001500) is 2-(4-fluoro-3-iodo-1-benzothiophen-2-yl)acetonitrile.
What is the SMILES notation for 2-(4-fluoro-3-iodo-1-benzothiophen-2-yl)acetonitrile?
The canonical SMILES for 2-(4-fluoro-3-iodo-1-benzothiophen-2-yl)acetonitrile is N#CCc1sc2cccc(F)c2c1I.
What is the InChIKey of 2-(4-fluoro-3-iodo-1-benzothiophen-2-yl)acetonitrile?
The InChIKey is YOBAYDIASNAJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5FINS/c11-6-2-1-3-7-9(6)10(12)8(14-7)4-5-13/h1-3H,4H2.
What are the key properties of 2-(4-fluoro-3-iodo-1-benzothiophen-2-yl)acetonitrile?
2-(4-fluoro-3-iodo-1-benzothiophen-2-yl)acetonitrile has a molecular weight of 317.13 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-iodo-1-benzothiophen-2-yl)acetonitrile is sourced from PubChem (CID 131001500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).