2-[3-(3-Fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid

C12H9FN2O5 — CID 3749771

IUPAC2-[3-[(3-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESC1=CC(=CC(=C1)F)CN2C(=O)C(=O)N(C2=O)CC(=O)O
InChIInChI=1S/C12H9FN2O5/c13-8-3-1-2-7(4-8)5-14-10(18)11(19)15(12(14)20)6-9(16)17/h1-4H,5-6H2,(H,16,17)
InChIKeyIBLVGUBANPOVCS-UHFFFAOYSA-N
MW280.21 g/mol
LogP0.70
Rot. Bonds4

About 2-[3-(3-Fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid

2-[3-(3-Fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid (PubChem CID 3749771) has the molecular formula C12H9FN2O5 and a molecular weight of 280.21 g/mol. Its IUPAC name is 2-[3-[(3-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-Fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid
PubChem CID3749771
Molecular FormulaC12H9FN2O5
Molecular Weight280.21 g/mol
Exact Mass280.05
IUPAC Name2-[3-[(3-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESC1=CC(=CC(=C1)F)CN2C(=O)C(=O)N(C2=O)CC(=O)O
InChIInChI=1S/C12H9FN2O5/c13-8-3-1-2-7(4-8)5-14-10(18)11(19)15(12(14)20)6-9(16)17/h1-4H,5-6H2,(H,16,17)
InChIKeyIBLVGUBANPOVCS-UHFFFAOYSA-N
XLogP0.70
TPSA95.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity467

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Benzylimidazolidine-2,4,5-trione
CID 562619
2,4-Imidazolidinedione, 3-(phenylmethyl)-
CID 231959
1-[(2-Fluorophenyl)methyl]imidazolidine-2,4,5-trione
CID 2767579
2-(3-Benzyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 1873399
Ethyl 2-[3-(3-methylbenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetate
CID 2765714
Ethyl 2-[3-(2-fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetate
CID 2767595
2-[3-(4-Methylbenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetamide
CID 2767614
[3-(4-Fluorobenzyl)-2-oxoimidazolidin-1-yl]acetic acid
CID 5076480
Ethyl 2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)acetate
CID 2767604
2-{2,4,5-Trioxo-3-[4-(trifluoromethyl)benzyl]-1-imidazolidinyl}acetic acid
CID 2767618
3-(4-Fluorobenzyl)imidazolidine-2,4-dione
CID 835217
1-Benzylimidazolidine-2,4-dione
CID 2735485

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-Fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid?
The IUPAC name of 2-[3-(3-Fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid (CID 3749771) is 2-[3-[(3-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-Fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid?
The canonical SMILES for 2-[3-(3-Fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid is C1=CC(=CC(=C1)F)CN2C(=O)C(=O)N(C2=O)CC(=O)O.
What is the InChIKey of 2-[3-(3-Fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid?
The InChIKey is IBLVGUBANPOVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O5/c13-8-3-1-2-7(4-8)5-14-10(18)11(19)15(12(14)20)6-9(16)17/h1-4H,5-6H2,(H,16,17).
What are the key properties of 2-[3-(3-Fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid?
2-[3-(3-Fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid has a molecular weight of 280.21 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-Fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid is sourced from PubChem (CID 3749771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).