2-(3-formyl-2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)thiophene-3-carbonitrile

C13H9F3N2OS — CID 166058640

IUPAC2-(3-formyl-2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)thiophene-3-carbonitrile
SMILESCc1cc(C=O)c(C)n1-c1sc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H9F3N2OS/c1-7-3-10(6-19)8(2)18(7)12-9(5-17)4-11(20-12)13(14,15)16/h3-4,6H,1-2H3
InChIKeyXKZYXCJLRVOYHR-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.86
Rot. Bonds2

About 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)thiophene-3-carbonitrile

2-(3-formyl-2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)thiophene-3-carbonitrile (PubChem CID 166058640) has the molecular formula C13H9F3N2OS and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(3-formyl-2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)thiophene-3-carbonitrile
PubChem CID166058640
Molecular FormulaC13H9F3N2OS
Molecular Weight298.29 g/mol
Exact Mass298.04
IUPAC Name2-(3-formyl-2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)thiophene-3-carbonitrile
SMILESCc1cc(C=O)c(C)n1-c1sc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H9F3N2OS/c1-7-3-10(6-19)8(2)18(7)12-9(5-17)4-11(20-12)13(14,15)16/h3-4,6H,1-2H3
InChIKeyXKZYXCJLRVOYHR-UHFFFAOYSA-N
XLogP3.86
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)thiophene-3-carbonitrile?
The IUPAC name of 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)thiophene-3-carbonitrile (CID 166058640) is 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)thiophene-3-carbonitrile.
What is the SMILES notation for 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)thiophene-3-carbonitrile?
The canonical SMILES for 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)thiophene-3-carbonitrile is Cc1cc(C=O)c(C)n1-c1sc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)thiophene-3-carbonitrile?
The InChIKey is XKZYXCJLRVOYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2OS/c1-7-3-10(6-19)8(2)18(7)12-9(5-17)4-11(20-12)13(14,15)16/h3-4,6H,1-2H3.
What are the key properties of 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)thiophene-3-carbonitrile?
2-(3-formyl-2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)thiophene-3-carbonitrile has a molecular weight of 298.29 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)thiophene-3-carbonitrile is sourced from PubChem (CID 166058640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).