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

C14H13F3N2O2 — CID 56670277

IUPAC4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)CNC(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O2/c1-13(2)7-19-12(20)11(13)21-9-4-3-8(6-18)10(5-9)14(15,16)17/h3-5,11H,7H2,1-2H3,(H,19,20)
InChIKeyDHXKQLDYKJLADA-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.48
Rot. Bonds2

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

4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 56670277) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
PubChem CID56670277
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)CNC(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O2/c1-13(2)7-19-12(20)11(13)21-9-4-3-8(6-18)10(5-9)14(15,16)17/h3-5,11H,7H2,1-2H3,(H,19,20)
InChIKeyDHXKQLDYKJLADA-UHFFFAOYSA-N
XLogP2.48
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile (CID 56670277) is 4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile is CC1(C)CNC(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is DHXKQLDYKJLADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-13(2)7-19-12(20)11(13)21-9-4-3-8(6-18)10(5-9)14(15,16)17/h3-5,11H,7H2,1-2H3,(H,19,20).
What are the key properties of 4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile?
4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 298.26 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56670277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).