2-(4-amino-6-fluoro-1-benzothiophen-7-yl)acetonitrile

C10H7FN2S — CID 130820914

IUPAC2-(4-amino-6-fluoro-1-benzothiophen-7-yl)acetonitrile
SMILESN#CCc1c(F)cc(N)c2ccsc12
InChIInChI=1S/C10H7FN2S/c11-8-5-9(13)7-2-4-14-10(7)6(8)1-3-12/h2,4-5H,1,13H2
InChIKeyIZJQIVJOVVQWBB-UHFFFAOYSA-N
MW206.25 g/mol
LogP2.69
Rot. Bonds1

About 2-(4-amino-6-fluoro-1-benzothiophen-7-yl)acetonitrile

2-(4-amino-6-fluoro-1-benzothiophen-7-yl)acetonitrile (PubChem CID 130820914) has the molecular formula C10H7FN2S and a molecular weight of 206.25 g/mol. Its IUPAC name is 2-(4-amino-6-fluoro-1-benzothiophen-7-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-amino-6-fluoro-1-benzothiophen-7-yl)acetonitrile
PubChem CID130820914
Molecular FormulaC10H7FN2S
Molecular Weight206.25 g/mol
Exact Mass206.03
IUPAC Name2-(4-amino-6-fluoro-1-benzothiophen-7-yl)acetonitrile
SMILESN#CCc1c(F)cc(N)c2ccsc12
InChIInChI=1S/C10H7FN2S/c11-8-5-9(13)7-2-4-14-10(7)6(8)1-3-12/h2,4-5H,1,13H2
InChIKeyIZJQIVJOVVQWBB-UHFFFAOYSA-N
XLogP2.69
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-6-fluoro-1-benzothiophen-7-yl)acetonitrile?
The IUPAC name of 2-(4-amino-6-fluoro-1-benzothiophen-7-yl)acetonitrile (CID 130820914) is 2-(4-amino-6-fluoro-1-benzothiophen-7-yl)acetonitrile.
What is the SMILES notation for 2-(4-amino-6-fluoro-1-benzothiophen-7-yl)acetonitrile?
The canonical SMILES for 2-(4-amino-6-fluoro-1-benzothiophen-7-yl)acetonitrile is N#CCc1c(F)cc(N)c2ccsc12.
What is the InChIKey of 2-(4-amino-6-fluoro-1-benzothiophen-7-yl)acetonitrile?
The InChIKey is IZJQIVJOVVQWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2S/c11-8-5-9(13)7-2-4-14-10(7)6(8)1-3-12/h2,4-5H,1,13H2.
What are the key properties of 2-(4-amino-6-fluoro-1-benzothiophen-7-yl)acetonitrile?
2-(4-amino-6-fluoro-1-benzothiophen-7-yl)acetonitrile has a molecular weight of 206.25 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-6-fluoro-1-benzothiophen-7-yl)acetonitrile is sourced from PubChem (CID 130820914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).