2-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile

C15H16FN3O2 — CID 107909174

IUPAC2-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCCC1(CC)C(=O)NC(=O)N1Cc1cc(F)ccc1C#N
InChIInChI=1S/C15H16FN3O2/c1-3-15(4-2)13(20)18-14(21)19(15)9-11-7-12(16)6-5-10(11)8-17/h5-7H,3-4,9H2,1-2H3,(H,18,20,21)
InChIKeyLHTIHCFHHLKGJA-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.31
Rot. Bonds4

About 2-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile

2-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 107909174) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID107909174
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name2-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCCC1(CC)C(=O)NC(=O)N1Cc1cc(F)ccc1C#N
InChIInChI=1S/C15H16FN3O2/c1-3-15(4-2)13(20)18-14(21)19(15)9-11-7-12(16)6-5-10(11)8-17/h5-7H,3-4,9H2,1-2H3,(H,18,20,21)
InChIKeyLHTIHCFHHLKGJA-UHFFFAOYSA-N
XLogP2.31
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile (CID 107909174) is 2-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile is CCC1(CC)C(=O)NC(=O)N1Cc1cc(F)ccc1C#N.
What is the InChIKey of 2-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is LHTIHCFHHLKGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-3-15(4-2)13(20)18-14(21)19(15)9-11-7-12(16)6-5-10(11)8-17/h5-7H,3-4,9H2,1-2H3,(H,18,20,21).
What are the key properties of 2-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile?
2-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 289.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107909174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).