4-(4,4-dimethyl-2-oxo-1-propylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile

C17H19F3N2O2 — CID 12002243

IUPAC4-(4,4-dimethyl-2-oxo-1-propylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
SMILESCCCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C17H19F3N2O2/c1-4-7-22-10-16(2,3)14(15(22)23)24-12-6-5-11(9-21)13(8-12)17(18,19)20/h5-6,8,14H,4,7,10H2,1-3H3
InChIKeyOOGQJBOBYZUGFN-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.60
Rot. Bonds4

About 4-(4,4-dimethyl-2-oxo-1-propylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile

4-(4,4-dimethyl-2-oxo-1-propylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 12002243) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is 4-(4,4-dimethyl-2-oxo-1-propylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(4,4-dimethyl-2-oxo-1-propylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
PubChem CID12002243
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name4-(4,4-dimethyl-2-oxo-1-propylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
SMILESCCCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C17H19F3N2O2/c1-4-7-22-10-16(2,3)14(15(22)23)24-12-6-5-11(9-21)13(8-12)17(18,19)20/h5-6,8,14H,4,7,10H2,1-3H3
InChIKeyOOGQJBOBYZUGFN-UHFFFAOYSA-N
XLogP3.60
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-2-oxo-1-propylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(4,4-dimethyl-2-oxo-1-propylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile (CID 12002243) is 4-(4,4-dimethyl-2-oxo-1-propylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(4,4-dimethyl-2-oxo-1-propylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(4,4-dimethyl-2-oxo-1-propylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile is CCCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 4-(4,4-dimethyl-2-oxo-1-propylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is OOGQJBOBYZUGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c1-4-7-22-10-16(2,3)14(15(22)23)24-12-6-5-11(9-21)13(8-12)17(18,19)20/h5-6,8,14H,4,7,10H2,1-3H3.
What are the key properties of 4-(4,4-dimethyl-2-oxo-1-propylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile?
4-(4,4-dimethyl-2-oxo-1-propylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 340.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-2-oxo-1-propylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 12002243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).