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

C15H18F3NO — CID 67953096

IUPAC5-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCC(C)(C)C1CCC(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO/c1-14(2,3)12-8-9-13(20)19(12)11-6-4-10(5-7-11)15(16,17)18/h4-7,12H,8-9H2,1-3H3
InChIKeyPLHIZXJZDCABSH-UHFFFAOYSA-N
MW285.31 g/mol
LogP4.25
Rot. Bonds1

About 5-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

5-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 67953096) has the molecular formula C15H18F3NO and a molecular weight of 285.31 g/mol. Its IUPAC name is 5-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID67953096
Molecular FormulaC15H18F3NO
Molecular Weight285.31 g/mol
Exact Mass285.13
IUPAC Name5-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCC(C)(C)C1CCC(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO/c1-14(2,3)12-8-9-13(20)19(12)11-6-4-10(5-7-11)15(16,17)18/h4-7,12H,8-9H2,1-3H3
InChIKeyPLHIZXJZDCABSH-UHFFFAOYSA-N
XLogP4.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 5-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 67953096) is 5-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 5-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 5-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is CC(C)(C)C1CCC(=O)N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is PLHIZXJZDCABSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO/c1-14(2,3)12-8-9-13(20)19(12)11-6-4-10(5-7-11)15(16,17)18/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 5-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
5-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 285.31 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 67953096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).