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

C18H21F3N2O2 — CID 12002222

IUPAC4-(1-butan-2-yl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
SMILESCCC(C)N1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H21F3N2O2/c1-5-11(2)23-10-17(3,4)15(16(23)24)25-13-7-6-12(9-22)14(8-13)18(19,20)21/h6-8,11,15H,5,10H2,1-4H3
InChIKeyYAUSWZXCFMCMDS-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.99
Rot. Bonds4

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

4-(1-butan-2-yl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 12002222) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 4-(1-butan-2-yl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1-butan-2-yl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
PubChem CID12002222
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name4-(1-butan-2-yl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
SMILESCCC(C)N1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H21F3N2O2/c1-5-11(2)23-10-17(3,4)15(16(23)24)25-13-7-6-12(9-22)14(8-13)18(19,20)21/h6-8,11,15H,5,10H2,1-4H3
InChIKeyYAUSWZXCFMCMDS-UHFFFAOYSA-N
XLogP3.99
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-butan-2-yl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1-butan-2-yl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile (CID 12002222) is 4-(1-butan-2-yl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1-butan-2-yl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1-butan-2-yl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile is CCC(C)N1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 4-(1-butan-2-yl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is YAUSWZXCFMCMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-5-11(2)23-10-17(3,4)15(16(23)24)25-13-7-6-12(9-22)14(8-13)18(19,20)21/h6-8,11,15H,5,10H2,1-4H3.
What are the key properties of 4-(1-butan-2-yl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile?
4-(1-butan-2-yl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 354.37 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butan-2-yl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 12002222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).