2-(3,5-dichlorophenyl)-4-oxo-4-pyrrol-1-yl-2-(trifluoromethyl)butanenitrile

C15H9Cl2F3N2O — CID 89488115

IUPAC2-(3,5-dichlorophenyl)-4-oxo-4-pyrrol-1-yl-2-(trifluoromethyl)butanenitrile
SMILESN#CC(CC(=O)n1cccc1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C15H9Cl2F3N2O/c16-11-5-10(6-12(17)7-11)14(9-21,15(18,19)20)8-13(23)22-3-1-2-4-22/h1-7H,8H2
InChIKeyAJACTDGROHYNNE-UHFFFAOYSA-N
MW361.15 g/mol
LogP4.85
Rot. Bonds3

About 2-(3,5-dichlorophenyl)-4-oxo-4-pyrrol-1-yl-2-(trifluoromethyl)butanenitrile

2-(3,5-dichlorophenyl)-4-oxo-4-pyrrol-1-yl-2-(trifluoromethyl)butanenitrile (PubChem CID 89488115) has the molecular formula C15H9Cl2F3N2O and a molecular weight of 361.15 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-4-oxo-4-pyrrol-1-yl-2-(trifluoromethyl)butanenitrile.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-4-oxo-4-pyrrol-1-yl-2-(trifluoromethyl)butanenitrile
PubChem CID89488115
Molecular FormulaC15H9Cl2F3N2O
Molecular Weight361.15 g/mol
Exact Mass360.00
IUPAC Name2-(3,5-dichlorophenyl)-4-oxo-4-pyrrol-1-yl-2-(trifluoromethyl)butanenitrile
SMILESN#CC(CC(=O)n1cccc1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C15H9Cl2F3N2O/c16-11-5-10(6-12(17)7-11)14(9-21,15(18,19)20)8-13(23)22-3-1-2-4-22/h1-7H,8H2
InChIKeyAJACTDGROHYNNE-UHFFFAOYSA-N
XLogP4.85
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.15
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-4-oxo-4-pyrrol-1-yl-2-(trifluoromethyl)butanenitrile?
The IUPAC name of 2-(3,5-dichlorophenyl)-4-oxo-4-pyrrol-1-yl-2-(trifluoromethyl)butanenitrile (CID 89488115) is 2-(3,5-dichlorophenyl)-4-oxo-4-pyrrol-1-yl-2-(trifluoromethyl)butanenitrile.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-4-oxo-4-pyrrol-1-yl-2-(trifluoromethyl)butanenitrile?
The canonical SMILES for 2-(3,5-dichlorophenyl)-4-oxo-4-pyrrol-1-yl-2-(trifluoromethyl)butanenitrile is N#CC(CC(=O)n1cccc1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F.
What is the InChIKey of 2-(3,5-dichlorophenyl)-4-oxo-4-pyrrol-1-yl-2-(trifluoromethyl)butanenitrile?
The InChIKey is AJACTDGROHYNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F3N2O/c16-11-5-10(6-12(17)7-11)14(9-21,15(18,19)20)8-13(23)22-3-1-2-4-22/h1-7H,8H2.
What are the key properties of 2-(3,5-dichlorophenyl)-4-oxo-4-pyrrol-1-yl-2-(trifluoromethyl)butanenitrile?
2-(3,5-dichlorophenyl)-4-oxo-4-pyrrol-1-yl-2-(trifluoromethyl)butanenitrile has a molecular weight of 361.15 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-4-oxo-4-pyrrol-1-yl-2-(trifluoromethyl)butanenitrile is sourced from PubChem (CID 89488115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).