4-tert-butyl-1-(3,4,5-trifluorobenzoyl)pyrrolidin-2-one

C15H16F3NO2 — CID 104511745

IUPAC4-tert-butyl-1-(3,4,5-trifluorobenzoyl)pyrrolidin-2-one
SMILESCC(C)(C)C1CC(=O)N(C(=O)c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C15H16F3NO2/c1-15(2,3)9-6-12(20)19(7-9)14(21)8-4-10(16)13(18)11(17)5-8/h4-5,9H,6-7H2,1-3H3
InChIKeyWVYHJEWOJFAQQQ-UHFFFAOYSA-N
MW299.29 g/mol
LogP3.14
Rot. Bonds1

About 4-tert-butyl-1-(3,4,5-trifluorobenzoyl)pyrrolidin-2-one

4-tert-butyl-1-(3,4,5-trifluorobenzoyl)pyrrolidin-2-one (PubChem CID 104511745) has the molecular formula C15H16F3NO2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 4-tert-butyl-1-(3,4,5-trifluorobenzoyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-tert-butyl-1-(3,4,5-trifluorobenzoyl)pyrrolidin-2-one
PubChem CID104511745
Molecular FormulaC15H16F3NO2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name4-tert-butyl-1-(3,4,5-trifluorobenzoyl)pyrrolidin-2-one
SMILESCC(C)(C)C1CC(=O)N(C(=O)c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C15H16F3NO2/c1-15(2,3)9-6-12(20)19(7-9)14(21)8-4-10(16)13(18)11(17)5-8/h4-5,9H,6-7H2,1-3H3
InChIKeyWVYHJEWOJFAQQQ-UHFFFAOYSA-N
XLogP3.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(3,4,5-trifluorobenzoyl)pyrrolidin-2-one?
The IUPAC name of 4-tert-butyl-1-(3,4,5-trifluorobenzoyl)pyrrolidin-2-one (CID 104511745) is 4-tert-butyl-1-(3,4,5-trifluorobenzoyl)pyrrolidin-2-one.
What is the SMILES notation for 4-tert-butyl-1-(3,4,5-trifluorobenzoyl)pyrrolidin-2-one?
The canonical SMILES for 4-tert-butyl-1-(3,4,5-trifluorobenzoyl)pyrrolidin-2-one is CC(C)(C)C1CC(=O)N(C(=O)c2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of 4-tert-butyl-1-(3,4,5-trifluorobenzoyl)pyrrolidin-2-one?
The InChIKey is WVYHJEWOJFAQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO2/c1-15(2,3)9-6-12(20)19(7-9)14(21)8-4-10(16)13(18)11(17)5-8/h4-5,9H,6-7H2,1-3H3.
What are the key properties of 4-tert-butyl-1-(3,4,5-trifluorobenzoyl)pyrrolidin-2-one?
4-tert-butyl-1-(3,4,5-trifluorobenzoyl)pyrrolidin-2-one has a molecular weight of 299.29 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(3,4,5-trifluorobenzoyl)pyrrolidin-2-one is sourced from PubChem (CID 104511745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).