ethyl 2-[2,5-dioxo-1,3-di(propan-2-yl)imidazolidin-4-yl]-3,3,3-trifluoropropanoate

C14H21F3N2O4 — CID 45357879

IUPACethyl 2-[2,5-dioxo-1,3-di(propan-2-yl)imidazolidin-4-yl]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(C1C(=O)N(C(C)C)C(=O)N1C(C)C)C(F)(F)F
InChIInChI=1S/C14H21F3N2O4/c1-6-23-12(21)9(14(15,16)17)10-11(20)19(8(4)5)13(22)18(10)7(2)3/h7-10H,6H2,1-5H3
InChIKeyHWDIDEIWWNFNNZ-UHFFFAOYSA-N
MW338.33 g/mol
LogP2.18
Rot. Bonds5

About ethyl 2-[2,5-dioxo-1,3-di(propan-2-yl)imidazolidin-4-yl]-3,3,3-trifluoropropanoate

ethyl 2-[2,5-dioxo-1,3-di(propan-2-yl)imidazolidin-4-yl]-3,3,3-trifluoropropanoate (PubChem CID 45357879) has the molecular formula C14H21F3N2O4 and a molecular weight of 338.33 g/mol. Its IUPAC name is ethyl 2-[2,5-dioxo-1,3-di(propan-2-yl)imidazolidin-4-yl]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-[2,5-dioxo-1,3-di(propan-2-yl)imidazolidin-4-yl]-3,3,3-trifluoropropanoate
PubChem CID45357879
Molecular FormulaC14H21F3N2O4
Molecular Weight338.33 g/mol
Exact Mass338.15
IUPAC Nameethyl 2-[2,5-dioxo-1,3-di(propan-2-yl)imidazolidin-4-yl]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(C1C(=O)N(C(C)C)C(=O)N1C(C)C)C(F)(F)F
InChIInChI=1S/C14H21F3N2O4/c1-6-23-12(21)9(14(15,16)17)10-11(20)19(8(4)5)13(22)18(10)7(2)3/h7-10H,6H2,1-5H3
InChIKeyHWDIDEIWWNFNNZ-UHFFFAOYSA-N
XLogP2.18
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 52.18
H-Bond Donors ≤ 50
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 ethyl 2-[2,5-dioxo-1,3-di(propan-2-yl)imidazolidin-4-yl]-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-[2,5-dioxo-1,3-di(propan-2-yl)imidazolidin-4-yl]-3,3,3-trifluoropropanoate (CID 45357879) is ethyl 2-[2,5-dioxo-1,3-di(propan-2-yl)imidazolidin-4-yl]-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-[2,5-dioxo-1,3-di(propan-2-yl)imidazolidin-4-yl]-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-[2,5-dioxo-1,3-di(propan-2-yl)imidazolidin-4-yl]-3,3,3-trifluoropropanoate is CCOC(=O)C(C1C(=O)N(C(C)C)C(=O)N1C(C)C)C(F)(F)F.
What is the InChIKey of ethyl 2-[2,5-dioxo-1,3-di(propan-2-yl)imidazolidin-4-yl]-3,3,3-trifluoropropanoate?
The InChIKey is HWDIDEIWWNFNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O4/c1-6-23-12(21)9(14(15,16)17)10-11(20)19(8(4)5)13(22)18(10)7(2)3/h7-10H,6H2,1-5H3.
What are the key properties of ethyl 2-[2,5-dioxo-1,3-di(propan-2-yl)imidazolidin-4-yl]-3,3,3-trifluoropropanoate?
ethyl 2-[2,5-dioxo-1,3-di(propan-2-yl)imidazolidin-4-yl]-3,3,3-trifluoropropanoate has a molecular weight of 338.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,5-dioxo-1,3-di(propan-2-yl)imidazolidin-4-yl]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 45357879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).