4-(1-ethyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile

C16H17F3N2O2 — CID 56659958

IUPAC4-(1-ethyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
SMILESCCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C16H17F3N2O2/c1-4-21-9-15(2,3)13(14(21)22)23-11-6-5-10(8-20)12(7-11)16(17,18)19/h5-7,13H,4,9H2,1-3H3
InChIKeyHIUHLZADQOFGBE-UHFFFAOYSA-N
MW326.32 g/mol
LogP3.21
Rot. Bonds3

About 4-(1-ethyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile

4-(1-ethyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 56659958) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is 4-(1-ethyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1-ethyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
PubChem CID56659958
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name4-(1-ethyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
SMILESCCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C16H17F3N2O2/c1-4-21-9-15(2,3)13(14(21)22)23-11-6-5-10(8-20)12(7-11)16(17,18)19/h5-7,13H,4,9H2,1-3H3
InChIKeyHIUHLZADQOFGBE-UHFFFAOYSA-N
XLogP3.21
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1-ethyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile (CID 56659958) is 4-(1-ethyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1-ethyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1-ethyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile is CCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 4-(1-ethyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is HIUHLZADQOFGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-4-21-9-15(2,3)13(14(21)22)23-11-6-5-10(8-20)12(7-11)16(17,18)19/h5-7,13H,4,9H2,1-3H3.
What are the key properties of 4-(1-ethyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile?
4-(1-ethyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 326.32 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56659958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).