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

C20H25F3N2O2 — CID 56683767

IUPAC4-[1-(2-ethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCCC(CC)CN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C20H25F3N2O2/c1-5-13(6-2)11-25-12-19(3,4)17(18(25)26)27-15-8-7-14(10-24)16(9-15)20(21,22)23/h7-9,13,17H,5-6,11-12H2,1-4H3
InChIKeyXUXGANWIWZLFHB-UHFFFAOYSA-N
MW382.43 g/mol
LogP4.63
Rot. Bonds6

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

4-[1-(2-ethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 56683767) has the molecular formula C20H25F3N2O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 4-[1-(2-ethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[1-(2-ethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
PubChem CID56683767
Molecular FormulaC20H25F3N2O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name4-[1-(2-ethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCCC(CC)CN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C20H25F3N2O2/c1-5-13(6-2)11-25-12-19(3,4)17(18(25)26)27-15-8-7-14(10-24)16(9-15)20(21,22)23/h7-9,13,17H,5-6,11-12H2,1-4H3
InChIKeyXUXGANWIWZLFHB-UHFFFAOYSA-N
XLogP4.63
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-ethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[1-(2-ethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (CID 56683767) is 4-[1-(2-ethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[1-(2-ethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[1-(2-ethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is CCC(CC)CN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 4-[1-(2-ethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is XUXGANWIWZLFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O2/c1-5-13(6-2)11-25-12-19(3,4)17(18(25)26)27-15-8-7-14(10-24)16(9-15)20(21,22)23/h7-9,13,17H,5-6,11-12H2,1-4H3.
What are the key properties of 4-[1-(2-ethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
4-[1-(2-ethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 382.43 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-ethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56683767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).