[1-(2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl)-2,2,2-trifluoroethyl] benzoate

C17H21F3N2O3 — CID 571008

IUPAC[1-(2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl)-2,2,2-trifluoroethyl] benzoate
SMILESCN1C(=O)C(C(OC(=O)c2ccccc2)C(F)(F)F)NC1C(C)(C)C
InChIInChI=1S/C17H21F3N2O3/c1-16(2,3)15-21-11(13(23)22(15)4)12(17(18,19)20)25-14(24)10-8-6-5-7-9-10/h5-9,11-12,15,21H,1-4H3
InChIKeyFPSINIFEINQTMJ-UHFFFAOYSA-N
MW358.36 g/mol
LogP2.58
Rot. Bonds3

About [1-(2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl)-2,2,2-trifluoroethyl] benzoate

[1-(2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl)-2,2,2-trifluoroethyl] benzoate (PubChem CID 571008) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is [1-(2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl)-2,2,2-trifluoroethyl] benzoate.

Molecular Properties

Compound Name[1-(2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl)-2,2,2-trifluoroethyl] benzoate
PubChem CID571008
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name[1-(2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl)-2,2,2-trifluoroethyl] benzoate
SMILESCN1C(=O)C(C(OC(=O)c2ccccc2)C(F)(F)F)NC1C(C)(C)C
InChIInChI=1S/C17H21F3N2O3/c1-16(2,3)15-21-11(13(23)22(15)4)12(17(18,19)20)25-14(24)10-8-6-5-7-9-10/h5-9,11-12,15,21H,1-4H3
InChIKeyFPSINIFEINQTMJ-UHFFFAOYSA-N
XLogP2.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl)-2,2,2-trifluoroethyl] benzoate?
The IUPAC name of [1-(2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl)-2,2,2-trifluoroethyl] benzoate (CID 571008) is [1-(2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl)-2,2,2-trifluoroethyl] benzoate.
What is the SMILES notation for [1-(2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl)-2,2,2-trifluoroethyl] benzoate?
The canonical SMILES for [1-(2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl)-2,2,2-trifluoroethyl] benzoate is CN1C(=O)C(C(OC(=O)c2ccccc2)C(F)(F)F)NC1C(C)(C)C.
What is the InChIKey of [1-(2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl)-2,2,2-trifluoroethyl] benzoate?
The InChIKey is FPSINIFEINQTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-16(2,3)15-21-11(13(23)22(15)4)12(17(18,19)20)25-14(24)10-8-6-5-7-9-10/h5-9,11-12,15,21H,1-4H3.
What are the key properties of [1-(2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl)-2,2,2-trifluoroethyl] benzoate?
[1-(2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl)-2,2,2-trifluoroethyl] benzoate has a molecular weight of 358.36 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl)-2,2,2-trifluoroethyl] benzoate is sourced from PubChem (CID 571008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).