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

C11H16F3NO2 — CID 144909039

IUPAC4-methyl-2-(2-methylpropoxy)-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one
SMILESCC1=CC(OCC(C)C)N(CC(F)(F)F)C1=O
InChIInChI=1S/C11H16F3NO2/c1-7(2)5-17-9-4-8(3)10(16)15(9)6-11(12,13)14/h4,7,9H,5-6H2,1-3H3
InChIKeyLVPSVQQMMIQHES-UHFFFAOYSA-N
MW251.25 g/mol
LogP2.34
Rot. Bonds4

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

4-methyl-2-(2-methylpropoxy)-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one (PubChem CID 144909039) has the molecular formula C11H16F3NO2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 4-methyl-2-(2-methylpropoxy)-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-methyl-2-(2-methylpropoxy)-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one
PubChem CID144909039
Molecular FormulaC11H16F3NO2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name4-methyl-2-(2-methylpropoxy)-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one
SMILESCC1=CC(OCC(C)C)N(CC(F)(F)F)C1=O
InChIInChI=1S/C11H16F3NO2/c1-7(2)5-17-9-4-8(3)10(16)15(9)6-11(12,13)14/h4,7,9H,5-6H2,1-3H3
InChIKeyLVPSVQQMMIQHES-UHFFFAOYSA-N
XLogP2.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methylpropoxy)-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one?
The IUPAC name of 4-methyl-2-(2-methylpropoxy)-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one (CID 144909039) is 4-methyl-2-(2-methylpropoxy)-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-methyl-2-(2-methylpropoxy)-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-methyl-2-(2-methylpropoxy)-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one is CC1=CC(OCC(C)C)N(CC(F)(F)F)C1=O.
What is the InChIKey of 4-methyl-2-(2-methylpropoxy)-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one?
The InChIKey is LVPSVQQMMIQHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO2/c1-7(2)5-17-9-4-8(3)10(16)15(9)6-11(12,13)14/h4,7,9H,5-6H2,1-3H3.
What are the key properties of 4-methyl-2-(2-methylpropoxy)-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one?
4-methyl-2-(2-methylpropoxy)-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one has a molecular weight of 251.25 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methylpropoxy)-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 144909039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).