5-octoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

C20H28F3NO2 — CID 3077966

IUPAC5-octoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESCCCCCCCCOC1CCC(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H28F3NO2/c1-2-3-4-5-6-7-13-26-19-12-11-18(25)24(19)15-16-9-8-10-17(14-16)20(21,22)23/h8-10,14,19H,2-7,11-13,15H2,1H3
InChIKeyGFGYTWXVHRLVAW-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.53
Rot. Bonds10

About 5-octoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

5-octoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 3077966) has the molecular formula C20H28F3NO2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 5-octoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-octoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
PubChem CID3077966
Molecular FormulaC20H28F3NO2
Molecular Weight371.44 g/mol
Exact Mass371.21
IUPAC Name5-octoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESCCCCCCCCOC1CCC(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H28F3NO2/c1-2-3-4-5-6-7-13-26-19-12-11-18(25)24(19)15-16-9-8-10-17(14-16)20(21,22)23/h8-10,14,19H,2-7,11-13,15H2,1H3
InChIKeyGFGYTWXVHRLVAW-UHFFFAOYSA-N
XLogP5.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-octoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 5-octoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (CID 3077966) is 5-octoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-octoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-octoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is CCCCCCCCOC1CCC(=O)N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-octoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is GFGYTWXVHRLVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3NO2/c1-2-3-4-5-6-7-13-26-19-12-11-18(25)24(19)15-16-9-8-10-17(14-16)20(21,22)23/h8-10,14,19H,2-7,11-13,15H2,1H3.
What are the key properties of 5-octoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
5-octoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 371.44 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 3077966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).