2-(trifluoromethyl)-4-(1,4,4-trimethyl-2-oxopyrrolidin-3-yl)oxybenzonitrile

C15H15F3N2O2 — CID 56666848

IUPAC2-(trifluoromethyl)-4-(1,4,4-trimethyl-2-oxopyrrolidin-3-yl)oxybenzonitrile
SMILESCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C15H15F3N2O2/c1-14(2)8-20(3)13(21)12(14)22-10-5-4-9(7-19)11(6-10)15(16,17)18/h4-6,12H,8H2,1-3H3
InChIKeyLDFFTZBSTVKWBF-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.82
Rot. Bonds2

About 2-(trifluoromethyl)-4-(1,4,4-trimethyl-2-oxopyrrolidin-3-yl)oxybenzonitrile

2-(trifluoromethyl)-4-(1,4,4-trimethyl-2-oxopyrrolidin-3-yl)oxybenzonitrile (PubChem CID 56666848) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4-(1,4,4-trimethyl-2-oxopyrrolidin-3-yl)oxybenzonitrile.

Molecular Properties

Compound Name2-(trifluoromethyl)-4-(1,4,4-trimethyl-2-oxopyrrolidin-3-yl)oxybenzonitrile
PubChem CID56666848
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Name2-(trifluoromethyl)-4-(1,4,4-trimethyl-2-oxopyrrolidin-3-yl)oxybenzonitrile
SMILESCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C15H15F3N2O2/c1-14(2)8-20(3)13(21)12(14)22-10-5-4-9(7-19)11(6-10)15(16,17)18/h4-6,12H,8H2,1-3H3
InChIKeyLDFFTZBSTVKWBF-UHFFFAOYSA-N
XLogP2.82
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-4-(1,4,4-trimethyl-2-oxopyrrolidin-3-yl)oxybenzonitrile?
The IUPAC name of 2-(trifluoromethyl)-4-(1,4,4-trimethyl-2-oxopyrrolidin-3-yl)oxybenzonitrile (CID 56666848) is 2-(trifluoromethyl)-4-(1,4,4-trimethyl-2-oxopyrrolidin-3-yl)oxybenzonitrile.
What is the SMILES notation for 2-(trifluoromethyl)-4-(1,4,4-trimethyl-2-oxopyrrolidin-3-yl)oxybenzonitrile?
The canonical SMILES for 2-(trifluoromethyl)-4-(1,4,4-trimethyl-2-oxopyrrolidin-3-yl)oxybenzonitrile is CN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 2-(trifluoromethyl)-4-(1,4,4-trimethyl-2-oxopyrrolidin-3-yl)oxybenzonitrile?
The InChIKey is LDFFTZBSTVKWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c1-14(2)8-20(3)13(21)12(14)22-10-5-4-9(7-19)11(6-10)15(16,17)18/h4-6,12H,8H2,1-3H3.
What are the key properties of 2-(trifluoromethyl)-4-(1,4,4-trimethyl-2-oxopyrrolidin-3-yl)oxybenzonitrile?
2-(trifluoromethyl)-4-(1,4,4-trimethyl-2-oxopyrrolidin-3-yl)oxybenzonitrile has a molecular weight of 312.29 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4-(1,4,4-trimethyl-2-oxopyrrolidin-3-yl)oxybenzonitrile is sourced from PubChem (CID 56666848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).