2-{2,4,5-Trioxo-3-[4-(trifluoromethyl)benzyl]-1-imidazolidinyl}acetic acid

C13H9F3N2O5 — CID 2767618

IUPAC2-[2,4,5-trioxo-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]acetic acid
SMILESC1=CC(=CC=C1CN2C(=O)C(=O)N(C2=O)CC(=O)O)C(F)(F)F
InChIInChI=1S/C13H9F3N2O5/c14-13(15,16)8-3-1-7(2-4-8)5-17-10(21)11(22)18(12(17)23)6-9(19)20/h1-4H,5-6H2,(H,19,20)
InChIKeyORMFFSSNUMDTBO-UHFFFAOYSA-N
MW330.22 g/mol
LogP1.40
Rot. Bonds4

About 2-{2,4,5-Trioxo-3-[4-(trifluoromethyl)benzyl]-1-imidazolidinyl}acetic acid

2-{2,4,5-Trioxo-3-[4-(trifluoromethyl)benzyl]-1-imidazolidinyl}acetic acid (PubChem CID 2767618) has the molecular formula C13H9F3N2O5 and a molecular weight of 330.22 g/mol. Its IUPAC name is 2-[2,4,5-trioxo-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-{2,4,5-Trioxo-3-[4-(trifluoromethyl)benzyl]-1-imidazolidinyl}acetic acid
PubChem CID2767618
Molecular FormulaC13H9F3N2O5
Molecular Weight330.22 g/mol
Exact Mass330.05
IUPAC Name2-[2,4,5-trioxo-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]acetic acid
SMILESC1=CC(=CC=C1CN2C(=O)C(=O)N(C2=O)CC(=O)O)C(F)(F)F
InChIInChI=1S/C13H9F3N2O5/c14-13(15,16)8-3-1-7(2-4-8)5-17-10(21)11(22)18(12(17)23)6-9(19)20/h1-4H,5-6H2,(H,19,20)
InChIKeyORMFFSSNUMDTBO-UHFFFAOYSA-N
XLogP1.40
TPSA95.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity540

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Benzyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 1873399
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
2-[3-(3-Fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid
CID 3749771
[3-(4-Fluorobenzyl)-2-oxoimidazolidin-1-yl]acetic acid
CID 5076480
Ethyl 2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)acetate
CID 2767604
[3-(3-Methylbenzyl)-2-oxoimidazolidin-1-yl]acetic acid
CID 3245043
2-[3-(2-Chloro-6-fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid
CID 2767599
2-[3-(2-Fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid
CID 2767606
2-[3-(4-Fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetamide
CID 2767620
2-{2,4,5-Trioxo-3-[3-(trifluoromethyl)benzyl]-1-imidazolidinyl}acetonitrile
CID 3711774
(3-Benzyl-2-oxoimidazolidin-1-yl)acetic acid
CID 3238717

Frequently Asked Questions

What is the IUPAC name of 2-{2,4,5-Trioxo-3-[4-(trifluoromethyl)benzyl]-1-imidazolidinyl}acetic acid?
The IUPAC name of 2-{2,4,5-Trioxo-3-[4-(trifluoromethyl)benzyl]-1-imidazolidinyl}acetic acid (CID 2767618) is 2-[2,4,5-trioxo-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-{2,4,5-Trioxo-3-[4-(trifluoromethyl)benzyl]-1-imidazolidinyl}acetic acid?
The canonical SMILES for 2-{2,4,5-Trioxo-3-[4-(trifluoromethyl)benzyl]-1-imidazolidinyl}acetic acid is C1=CC(=CC=C1CN2C(=O)C(=O)N(C2=O)CC(=O)O)C(F)(F)F.
What is the InChIKey of 2-{2,4,5-Trioxo-3-[4-(trifluoromethyl)benzyl]-1-imidazolidinyl}acetic acid?
The InChIKey is ORMFFSSNUMDTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O5/c14-13(15,16)8-3-1-7(2-4-8)5-17-10(21)11(22)18(12(17)23)6-9(19)20/h1-4H,5-6H2,(H,19,20).
What are the key properties of 2-{2,4,5-Trioxo-3-[4-(trifluoromethyl)benzyl]-1-imidazolidinyl}acetic acid?
2-{2,4,5-Trioxo-3-[4-(trifluoromethyl)benzyl]-1-imidazolidinyl}acetic acid has a molecular weight of 330.22 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-{2,4,5-Trioxo-3-[4-(trifluoromethyl)benzyl]-1-imidazolidinyl}acetic acid is sourced from PubChem (CID 2767618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).