2-(3,7-difluoro-1-benzothiophen-6-yl)acetonitrile

C10H5F2NS — CID 131053864

IUPAC2-(3,7-difluoro-1-benzothiophen-6-yl)acetonitrile
SMILESN#CCc1ccc2c(F)csc2c1F
InChIInChI=1S/C10H5F2NS/c11-8-5-14-10-7(8)2-1-6(3-4-13)9(10)12/h1-2,5H,3H2
InChIKeyKOERUBJINKLTHF-UHFFFAOYSA-N
MW209.22 g/mol
LogP3.25
Rot. Bonds1

About 2-(3,7-difluoro-1-benzothiophen-6-yl)acetonitrile

2-(3,7-difluoro-1-benzothiophen-6-yl)acetonitrile (PubChem CID 131053864) has the molecular formula C10H5F2NS and a molecular weight of 209.22 g/mol. Its IUPAC name is 2-(3,7-difluoro-1-benzothiophen-6-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,7-difluoro-1-benzothiophen-6-yl)acetonitrile
PubChem CID131053864
Molecular FormulaC10H5F2NS
Molecular Weight209.22 g/mol
Exact Mass209.01
IUPAC Name2-(3,7-difluoro-1-benzothiophen-6-yl)acetonitrile
SMILESN#CCc1ccc2c(F)csc2c1F
InChIInChI=1S/C10H5F2NS/c11-8-5-14-10-7(8)2-1-6(3-4-13)9(10)12/h1-2,5H,3H2
InChIKeyKOERUBJINKLTHF-UHFFFAOYSA-N
XLogP3.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-fluoro-7-methyl-1-benzothiophen-4-yl)acetonitrile
CID 131053966
2-(3-bromo-7-hydroxy-1-benzothiophen-6-yl)acetonitrile
CID 130884377
2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile
CID 130969968
2-(3-iodo-7-sulfanyl-1-benzothiophen-6-yl)acetonitrile
CID 130941182
2-(4-fluoro-7-methyl-1-benzothiophen-6-yl)acetonitrile
CID 130878445
2-(6,7-dichloro-1-benzothiophen-3-yl)acetonitrile
CID 130883941
[7-(bromomethyl)-3-fluoro-1-benzothiophen-6-yl]methanol
CID 130878455
2-(3-bromo-5-fluoro-1-benzothiophen-7-yl)acetonitrile
CID 130803640
6-(cyanomethyl)-2,3-difluorobenzonitrile
CID 119021855
2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetonitrile
CID 130792303
(7-fluoro-3-sulfanyl-1-benzothiophen-6-yl)methanol
CID 131000562
2-(2,4-difluoro-1,3-benzodioxol-5-yl)acetonitrile
CID 142770717

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-difluoro-1-benzothiophen-6-yl)acetonitrile?
The IUPAC name of 2-(3,7-difluoro-1-benzothiophen-6-yl)acetonitrile (CID 131053864) is 2-(3,7-difluoro-1-benzothiophen-6-yl)acetonitrile.
What is the SMILES notation for 2-(3,7-difluoro-1-benzothiophen-6-yl)acetonitrile?
The canonical SMILES for 2-(3,7-difluoro-1-benzothiophen-6-yl)acetonitrile is N#CCc1ccc2c(F)csc2c1F.
What is the InChIKey of 2-(3,7-difluoro-1-benzothiophen-6-yl)acetonitrile?
The InChIKey is KOERUBJINKLTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F2NS/c11-8-5-14-10-7(8)2-1-6(3-4-13)9(10)12/h1-2,5H,3H2.
What are the key properties of 2-(3,7-difluoro-1-benzothiophen-6-yl)acetonitrile?
2-(3,7-difluoro-1-benzothiophen-6-yl)acetonitrile has a molecular weight of 209.22 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-difluoro-1-benzothiophen-6-yl)acetonitrile is sourced from PubChem (CID 131053864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).