1-[[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione

C18H18F3N3O4 — CID 9331738

IUPAC1-[[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione
SMILESCCc1oc2ccccc2c1CN(C)CN1C(=O)C(=O)N(CC(F)(F)F)C1=O
InChIInChI=1S/C18H18F3N3O4/c1-3-13-12(11-6-4-5-7-14(11)28-13)8-22(2)10-24-16(26)15(25)23(17(24)27)9-18(19,20)21/h4-7H,3,8-10H2,1-2H3
InChIKeyXGSSGHZEYIFYIN-UHFFFAOYSA-N
MW397.35 g/mol
LogP2.74
Rot. Bonds6

About 1-[[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione

1-[[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione (PubChem CID 9331738) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is 1-[[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione
PubChem CID9331738
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Name1-[[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione
SMILESCCc1oc2ccccc2c1CN(C)CN1C(=O)C(=O)N(CC(F)(F)F)C1=O
InChIInChI=1S/C18H18F3N3O4/c1-3-13-12(11-6-4-5-7-14(11)28-13)8-22(2)10-24-16(26)15(25)23(17(24)27)9-18(19,20)21/h4-7H,3,8-10H2,1-2H3
InChIKeyXGSSGHZEYIFYIN-UHFFFAOYSA-N
XLogP2.74
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione?
The IUPAC name of 1-[[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione (CID 9331738) is 1-[[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione is CCc1oc2ccccc2c1CN(C)CN1C(=O)C(=O)N(CC(F)(F)F)C1=O.
What is the InChIKey of 1-[[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione?
The InChIKey is XGSSGHZEYIFYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c1-3-13-12(11-6-4-5-7-14(11)28-13)8-22(2)10-24-16(26)15(25)23(17(24)27)9-18(19,20)21/h4-7H,3,8-10H2,1-2H3.
What are the key properties of 1-[[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione?
1-[[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione has a molecular weight of 397.35 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione is sourced from PubChem (CID 9331738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).