2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile

C17H16F3NO4S — CID 18978022

IUPAC2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile
SMILESCCCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)C(C#N)C(=O)C1CC1
InChIInChI=1S/C17H16F3NO4S/c1-2-7-26(24,25)14-8-11(17(18,19)20)5-6-12(14)16(23)13(9-21)15(22)10-3-4-10/h5-6,8,10,13H,2-4,7H2,1H3
InChIKeyDUHUIGHALCZEOB-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.19
Rot. Bonds7

About 2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile

2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 18978022) has the molecular formula C17H16F3NO4S and a molecular weight of 387.38 g/mol. Its IUPAC name is 2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile
PubChem CID18978022
Molecular FormulaC17H16F3NO4S
Molecular Weight387.38 g/mol
Exact Mass387.08
IUPAC Name2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile
SMILESCCCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)C(C#N)C(=O)C1CC1
InChIInChI=1S/C17H16F3NO4S/c1-2-7-26(24,25)14-8-11(17(18,19)20)5-6-12(14)16(23)13(9-21)15(22)10-3-4-10/h5-6,8,10,13H,2-4,7H2,1H3
InChIKeyDUHUIGHALCZEOB-UHFFFAOYSA-N
XLogP3.19
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Rpa-202248
CID 15461303
1-Cyclopropyl-3-(2-methylthio-4-trifluoromethylphenyl)-1,3-propanedione
CID 11120178
4-[(E)-1-(4-acetylphenyl)-3,3,3-trifluoroprop-1-enyl]sulfonylbenzonitrile
CID 168270348
2-[4-Ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-(1-methylcyclopropyl)-3-oxopropanenitrile
CID 18977932
2-(Cyclopropanecarbonyl)-3-[4-methylsulfinyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 18977934
2-[4-Methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxobutanenitrile
CID 18977948
2-[2-Butan-2-ylsulfonyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile
CID 18977949
4,4-Dimethyl-2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxopentanenitrile
CID 18977972
2-(Cyclopropanecarbonyl)-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 18977997
2-[2-Butan-2-ylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile
CID 18978012
2-(Cyclopropanecarbonyl)-3-(2-fluoro-4-methylsulfonylphenyl)-3-oxopropanenitrile
CID 18978025
2-Cyano-3-cyclopropyl-1-(2-n-propylthio-4-trifluoromethylphenyl)-propan-1,3-dione
CID 18978030

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of 2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile (CID 18978022) is 2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for 2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for 2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile is CCCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)C(C#N)C(=O)C1CC1.
What is the InChIKey of 2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is DUHUIGHALCZEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4S/c1-2-7-26(24,25)14-8-11(17(18,19)20)5-6-12(14)16(23)13(9-21)15(22)10-3-4-10/h5-6,8,10,13H,2-4,7H2,1H3.
What are the key properties of 2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile?
2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 387.38 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 18978022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).