tert-butyl 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoate

C15H20F6N2O4 — CID 23237903

IUPACtert-butyl 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoate
SMILESCC(C)CC(C(=O)OC(C)(C)C)N1C(=O)NC(C(F)(F)F)(C(F)(F)F)C1=O
InChIInChI=1S/C15H20F6N2O4/c1-7(2)6-8(9(24)27-12(3,4)5)23-10(25)13(14(16,17)18,15(19,20)21)22-11(23)26/h7-8H,6H2,1-5H3,(H,22,26)
InChIKeyHMDFYLOJNQBAIE-UHFFFAOYSA-N
MW406.32 g/mol
LogP3.16
Rot. Bonds4

About tert-butyl 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoate

tert-butyl 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoate (PubChem CID 23237903) has the molecular formula C15H20F6N2O4 and a molecular weight of 406.32 g/mol. Its IUPAC name is tert-butyl 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoate
PubChem CID23237903
Molecular FormulaC15H20F6N2O4
Molecular Weight406.32 g/mol
Exact Mass406.13
IUPAC Nametert-butyl 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoate
SMILESCC(C)CC(C(=O)OC(C)(C)C)N1C(=O)NC(C(F)(F)F)(C(F)(F)F)C1=O
InChIInChI=1S/C15H20F6N2O4/c1-7(2)6-8(9(24)27-12(3,4)5)23-10(25)13(14(16,17)18,15(19,20)21)22-11(23)26/h7-8H,6H2,1-5H3,(H,22,26)
InChIKeyHMDFYLOJNQBAIE-UHFFFAOYSA-N
XLogP3.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoate?
The IUPAC name of tert-butyl 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoate (CID 23237903) is tert-butyl 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoate.
What is the SMILES notation for tert-butyl 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoate?
The canonical SMILES for tert-butyl 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoate is CC(C)CC(C(=O)OC(C)(C)C)N1C(=O)NC(C(F)(F)F)(C(F)(F)F)C1=O.
What is the InChIKey of tert-butyl 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoate?
The InChIKey is HMDFYLOJNQBAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F6N2O4/c1-7(2)6-8(9(24)27-12(3,4)5)23-10(25)13(14(16,17)18,15(19,20)21)22-11(23)26/h7-8H,6H2,1-5H3,(H,22,26).
What are the key properties of tert-butyl 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoate?
tert-butyl 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoate has a molecular weight of 406.32 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoate is sourced from PubChem (CID 23237903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).