5-butoxy-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one

C16H18F3NO3 — CID 3077939

IUPAC5-butoxy-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one
SMILESCCCCOC1CCC(=O)N1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO3/c1-2-3-9-23-14-8-7-13(21)20(14)15(22)11-5-4-6-12(10-11)16(17,18)19/h4-6,10,14H,2-3,7-9H2,1H3
InChIKeyNRPSDTLAHJVKTA-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.61
Rot. Bonds5

About 5-butoxy-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one

5-butoxy-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one (PubChem CID 3077939) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 5-butoxy-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-butoxy-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one
PubChem CID3077939
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name5-butoxy-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one
SMILESCCCCOC1CCC(=O)N1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO3/c1-2-3-9-23-14-8-7-13(21)20(14)15(22)11-5-4-6-12(10-11)16(17,18)19/h4-6,10,14H,2-3,7-9H2,1H3
InChIKeyNRPSDTLAHJVKTA-UHFFFAOYSA-N
XLogP3.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one?
The IUPAC name of 5-butoxy-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one (CID 3077939) is 5-butoxy-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one.
What is the SMILES notation for 5-butoxy-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one?
The canonical SMILES for 5-butoxy-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one is CCCCOC1CCC(=O)N1C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-butoxy-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one?
The InChIKey is NRPSDTLAHJVKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-2-3-9-23-14-8-7-13(21)20(14)15(22)11-5-4-6-12(10-11)16(17,18)19/h4-6,10,14H,2-3,7-9H2,1H3.
What are the key properties of 5-butoxy-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one?
5-butoxy-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one has a molecular weight of 329.32 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one is sourced from PubChem (CID 3077939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).