4-tert-butyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

C16H20F3NO — CID 129255437

IUPAC4-tert-butyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESCC(C)(C)C1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H20F3NO/c1-15(2,3)13-8-14(21)20(10-13)9-11-5-4-6-12(7-11)16(17,18)19/h4-7,13H,8-10H2,1-3H3
InChIKeyJUEATLYAWDRQSP-UHFFFAOYSA-N
MW299.34 g/mol
LogP4.10
Rot. Bonds2

About 4-tert-butyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

4-tert-butyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 129255437) has the molecular formula C16H20F3NO and a molecular weight of 299.34 g/mol. Its IUPAC name is 4-tert-butyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-tert-butyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
PubChem CID129255437
Molecular FormulaC16H20F3NO
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name4-tert-butyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESCC(C)(C)C1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H20F3NO/c1-15(2,3)13-8-14(21)20(10-13)9-11-5-4-6-12(7-11)16(17,18)19/h4-7,13H,8-10H2,1-3H3
InChIKeyJUEATLYAWDRQSP-UHFFFAOYSA-N
XLogP4.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-tert-butyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (CID 129255437) is 4-tert-butyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-tert-butyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-tert-butyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is CC(C)(C)C1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 4-tert-butyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is JUEATLYAWDRQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO/c1-15(2,3)13-8-14(21)20(10-13)9-11-5-4-6-12(7-11)16(17,18)19/h4-7,13H,8-10H2,1-3H3.
What are the key properties of 4-tert-butyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
4-tert-butyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 299.34 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 129255437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).