4-[1-(methoxymethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile

C16H17F3N2O3 — CID 56670278

IUPAC4-[1-(methoxymethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCOCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C16H17F3N2O3/c1-15(2)8-21(9-23-3)14(22)13(15)24-11-5-4-10(7-20)12(6-11)16(17,18)19/h4-6,13H,8-9H2,1-3H3
InChIKeyIBPPCMMBIKAYOH-UHFFFAOYSA-N
MW342.32 g/mol
LogP2.80
Rot. Bonds4

About 4-[1-(methoxymethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile

4-[1-(methoxymethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 56670278) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is 4-[1-(methoxymethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[1-(methoxymethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
PubChem CID56670278
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name4-[1-(methoxymethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCOCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C16H17F3N2O3/c1-15(2)8-21(9-23-3)14(22)13(15)24-11-5-4-10(7-20)12(6-11)16(17,18)19/h4-6,13H,8-9H2,1-3H3
InChIKeyIBPPCMMBIKAYOH-UHFFFAOYSA-N
XLogP2.80
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[1-(methoxymethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(methoxymethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[1-(methoxymethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (CID 56670278) is 4-[1-(methoxymethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[1-(methoxymethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[1-(methoxymethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is COCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 4-[1-(methoxymethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is IBPPCMMBIKAYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-15(2)8-21(9-23-3)14(22)13(15)24-11-5-4-10(7-20)12(6-11)16(17,18)19/h4-6,13H,8-9H2,1-3H3.
What are the key properties of 4-[1-(methoxymethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
4-[1-(methoxymethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 342.32 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(methoxymethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56670278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).