3-oxo-2-thiophen-2-yl-3-(2,3,4-trifluorophenyl)propanenitrile

C13H6F3NOS — CID 79749228

IUPAC3-oxo-2-thiophen-2-yl-3-(2,3,4-trifluorophenyl)propanenitrile
SMILESN#CC(C(=O)c1ccc(F)c(F)c1F)c1cccs1
InChIInChI=1S/C13H6F3NOS/c14-9-4-3-7(11(15)12(9)16)13(18)8(6-17)10-2-1-5-19-10/h1-5,8H
InChIKeyJGAHGMSNFMOECH-UHFFFAOYSA-N
MW281.26 g/mol
LogP3.66
Rot. Bonds3

About 3-oxo-2-thiophen-2-yl-3-(2,3,4-trifluorophenyl)propanenitrile

3-oxo-2-thiophen-2-yl-3-(2,3,4-trifluorophenyl)propanenitrile (PubChem CID 79749228) has the molecular formula C13H6F3NOS and a molecular weight of 281.26 g/mol. Its IUPAC name is 3-oxo-2-thiophen-2-yl-3-(2,3,4-trifluorophenyl)propanenitrile.

Molecular Properties

Compound Name3-oxo-2-thiophen-2-yl-3-(2,3,4-trifluorophenyl)propanenitrile
PubChem CID79749228
Molecular FormulaC13H6F3NOS
Molecular Weight281.26 g/mol
Exact Mass281.01
IUPAC Name3-oxo-2-thiophen-2-yl-3-(2,3,4-trifluorophenyl)propanenitrile
SMILESN#CC(C(=O)c1ccc(F)c(F)c1F)c1cccs1
InChIInChI=1S/C13H6F3NOS/c14-9-4-3-7(11(15)12(9)16)13(18)8(6-17)10-2-1-5-19-10/h1-5,8H
InChIKeyJGAHGMSNFMOECH-UHFFFAOYSA-N
XLogP3.66
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile
CID 79754893
3-(3,5-dichlorophenyl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 55079083
3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 62502066
3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 80644592
3-oxo-2-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propanenitrile
CID 116628765
3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 102801630
2-(4-chlorophenyl)-3-(2,3-difluorophenyl)-3-oxopropanenitrile
CID 62649429
methyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate
CID 16740606
3-oxo-3-thieno[3,2-b]thiophen-5-yl-2-thiophen-2-ylpropanenitrile
CID 80745173
N-[cyano(thiophen-2-yl)methyl]-2-fluorobenzamide
CID 13075817
3-(2,3-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 80521115
2,3,4-trifluorobenzenecarboperoxoic acid
CID 87231779

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-thiophen-2-yl-3-(2,3,4-trifluorophenyl)propanenitrile?
The IUPAC name of 3-oxo-2-thiophen-2-yl-3-(2,3,4-trifluorophenyl)propanenitrile (CID 79749228) is 3-oxo-2-thiophen-2-yl-3-(2,3,4-trifluorophenyl)propanenitrile.
What is the SMILES notation for 3-oxo-2-thiophen-2-yl-3-(2,3,4-trifluorophenyl)propanenitrile?
The canonical SMILES for 3-oxo-2-thiophen-2-yl-3-(2,3,4-trifluorophenyl)propanenitrile is N#CC(C(=O)c1ccc(F)c(F)c1F)c1cccs1.
What is the InChIKey of 3-oxo-2-thiophen-2-yl-3-(2,3,4-trifluorophenyl)propanenitrile?
The InChIKey is JGAHGMSNFMOECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3NOS/c14-9-4-3-7(11(15)12(9)16)13(18)8(6-17)10-2-1-5-19-10/h1-5,8H.
What are the key properties of 3-oxo-2-thiophen-2-yl-3-(2,3,4-trifluorophenyl)propanenitrile?
3-oxo-2-thiophen-2-yl-3-(2,3,4-trifluorophenyl)propanenitrile has a molecular weight of 281.26 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-thiophen-2-yl-3-(2,3,4-trifluorophenyl)propanenitrile is sourced from PubChem (CID 79749228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).