5-(4-fluoro-2-methylphenyl)-4-imino-1-propan-2-ylimidazolidin-2-one

C13H16FN3O — CID 138390871

IUPAC5-(4-fluoro-2-methylphenyl)-4-imino-1-propan-2-ylimidazolidin-2-one
SMILES[H]/N=C1\NC(=O)N(C(C)C)C1c1ccc(F)cc1C
InChIInChI=1S/C13H16FN3O/c1-7(2)17-11(12(15)16-13(17)18)10-5-4-9(14)6-8(10)3/h4-7,11H,1-3H3,(H2,15,16,18)
InChIKeyMPWFNRXXFQFCEP-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.59
Rot. Bonds2

About 5-(4-fluoro-2-methylphenyl)-4-imino-1-propan-2-ylimidazolidin-2-one

5-(4-fluoro-2-methylphenyl)-4-imino-1-propan-2-ylimidazolidin-2-one (PubChem CID 138390871) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 5-(4-fluoro-2-methylphenyl)-4-imino-1-propan-2-ylimidazolidin-2-one.

Molecular Properties

Compound Name5-(4-fluoro-2-methylphenyl)-4-imino-1-propan-2-ylimidazolidin-2-one
PubChem CID138390871
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name5-(4-fluoro-2-methylphenyl)-4-imino-1-propan-2-ylimidazolidin-2-one
SMILES[H]/N=C1\NC(=O)N(C(C)C)C1c1ccc(F)cc1C
InChIInChI=1S/C13H16FN3O/c1-7(2)17-11(12(15)16-13(17)18)10-5-4-9(14)6-8(10)3/h4-7,11H,1-3H3,(H2,15,16,18)
InChIKeyMPWFNRXXFQFCEP-UHFFFAOYSA-N
XLogP2.59
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-2-methylphenyl)-4-imino-1-propan-2-ylimidazolidin-2-one?
The IUPAC name of 5-(4-fluoro-2-methylphenyl)-4-imino-1-propan-2-ylimidazolidin-2-one (CID 138390871) is 5-(4-fluoro-2-methylphenyl)-4-imino-1-propan-2-ylimidazolidin-2-one.
What is the SMILES notation for 5-(4-fluoro-2-methylphenyl)-4-imino-1-propan-2-ylimidazolidin-2-one?
The canonical SMILES for 5-(4-fluoro-2-methylphenyl)-4-imino-1-propan-2-ylimidazolidin-2-one is [H]/N=C1\NC(=O)N(C(C)C)C1c1ccc(F)cc1C.
What is the InChIKey of 5-(4-fluoro-2-methylphenyl)-4-imino-1-propan-2-ylimidazolidin-2-one?
The InChIKey is MPWFNRXXFQFCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-7(2)17-11(12(15)16-13(17)18)10-5-4-9(14)6-8(10)3/h4-7,11H,1-3H3,(H2,15,16,18).
What are the key properties of 5-(4-fluoro-2-methylphenyl)-4-imino-1-propan-2-ylimidazolidin-2-one?
5-(4-fluoro-2-methylphenyl)-4-imino-1-propan-2-ylimidazolidin-2-one has a molecular weight of 249.29 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-2-methylphenyl)-4-imino-1-propan-2-ylimidazolidin-2-one is sourced from PubChem (CID 138390871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).