2-(4-fluorophenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile

C13H7FINOS — CID 79693426

IUPAC2-(4-fluorophenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1csc(I)c1)c1ccc(F)cc1
InChIInChI=1S/C13H7FINOS/c14-10-3-1-8(2-4-10)11(6-16)13(17)9-5-12(15)18-7-9/h1-5,7,11H
InChIKeyCLIXLKJWZMORPS-UHFFFAOYSA-N
MW371.17 g/mol
LogP3.98
Rot. Bonds3

About 2-(4-fluorophenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile

2-(4-fluorophenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile (PubChem CID 79693426) has the molecular formula C13H7FINOS and a molecular weight of 371.17 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile
PubChem CID79693426
Molecular FormulaC13H7FINOS
Molecular Weight371.17 g/mol
Exact Mass370.93
IUPAC Name2-(4-fluorophenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1csc(I)c1)c1ccc(F)cc1
InChIInChI=1S/C13H7FINOS/c14-10-3-1-8(2-4-10)11(6-16)13(17)9-5-12(15)18-7-9/h1-5,7,11H
InChIKeyCLIXLKJWZMORPS-UHFFFAOYSA-N
XLogP3.98
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.17
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43334212
3-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 114021353
N-[1-(4-fluorophenyl)ethyl]-5-iodothiophene-3-carboxamide
CID 78948691
2-(4-fluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 43156952
2-(5-chloro-2-methoxyphenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile
CID 79693963
3-(4-ethylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334247
3-(3-chloro-4-methylthiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 103402018
N-(2-cyano-4-fluorophenyl)-5-iodothiophene-3-carboxamide
CID 79954178
3-(4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 65239105
3-(2-fluorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334238
3-(5-bromofuran-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334246
N-[4-[2-cyano-2-(4-fluorophenyl)acetyl]-2-pyridinyl]acetamide
CID 11162289

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(4-fluorophenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile (CID 79693426) is 2-(4-fluorophenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(4-fluorophenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile is N#CC(C(=O)c1csc(I)c1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile?
The InChIKey is CLIXLKJWZMORPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7FINOS/c14-10-3-1-8(2-4-10)11(6-16)13(17)9-5-12(15)18-7-9/h1-5,7,11H.
What are the key properties of 2-(4-fluorophenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile?
2-(4-fluorophenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile has a molecular weight of 371.17 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 79693426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).