2-(2,2-dimethylpropoxy)-4-methyl-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one

C12H18F3NO2 — CID 123661392

IUPAC2-(2,2-dimethylpropoxy)-4-methyl-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one
SMILESCC1=CC(OCC(C)(C)C)N(CC(F)(F)F)C1=O
InChIInChI=1S/C12H18F3NO2/c1-8-5-9(18-7-11(2,3)4)16(10(8)17)6-12(13,14)15/h5,9H,6-7H2,1-4H3
InChIKeyUIJVEWFQLUAPLQ-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.73
Rot. Bonds3

About 2-(2,2-dimethylpropoxy)-4-methyl-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one

2-(2,2-dimethylpropoxy)-4-methyl-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one (PubChem CID 123661392) has the molecular formula C12H18F3NO2 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-(2,2-dimethylpropoxy)-4-methyl-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(2,2-dimethylpropoxy)-4-methyl-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one
PubChem CID123661392
Molecular FormulaC12H18F3NO2
Molecular Weight265.27 g/mol
Exact Mass265.13
IUPAC Name2-(2,2-dimethylpropoxy)-4-methyl-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one
SMILESCC1=CC(OCC(C)(C)C)N(CC(F)(F)F)C1=O
InChIInChI=1S/C12H18F3NO2/c1-8-5-9(18-7-11(2,3)4)16(10(8)17)6-12(13,14)15/h5,9H,6-7H2,1-4H3
InChIKeyUIJVEWFQLUAPLQ-UHFFFAOYSA-N
XLogP2.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropoxy)-4-methyl-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(2,2-dimethylpropoxy)-4-methyl-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one (CID 123661392) is 2-(2,2-dimethylpropoxy)-4-methyl-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(2,2-dimethylpropoxy)-4-methyl-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(2,2-dimethylpropoxy)-4-methyl-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one is CC1=CC(OCC(C)(C)C)N(CC(F)(F)F)C1=O.
What is the InChIKey of 2-(2,2-dimethylpropoxy)-4-methyl-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one?
The InChIKey is UIJVEWFQLUAPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO2/c1-8-5-9(18-7-11(2,3)4)16(10(8)17)6-12(13,14)15/h5,9H,6-7H2,1-4H3.
What are the key properties of 2-(2,2-dimethylpropoxy)-4-methyl-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one?
2-(2,2-dimethylpropoxy)-4-methyl-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one has a molecular weight of 265.27 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropoxy)-4-methyl-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 123661392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).