4-[4-(fluoromethyl)-2,5-dioxoimidazolidin-4-yl]benzoic acid

C11H9FN2O4 — CID 134494407

IUPAC4-[4-(fluoromethyl)-2,5-dioxoimidazolidin-4-yl]benzoic acid
SMILESO=C1NC(=O)C(CF)(c2ccc(C(=O)O)cc2)N1
InChIInChI=1S/C11H9FN2O4/c12-5-11(9(17)13-10(18)14-11)7-3-1-6(2-4-7)8(15)16/h1-4H,5H2,(H,15,16)(H2,13,14,17,18)
InChIKeyGSMXIDDKYUQFQA-UHFFFAOYSA-N
MW252.20 g/mol
LogP0.39
Rot. Bonds3

About 4-[4-(fluoromethyl)-2,5-dioxoimidazolidin-4-yl]benzoic acid

4-[4-(fluoromethyl)-2,5-dioxoimidazolidin-4-yl]benzoic acid (PubChem CID 134494407) has the molecular formula C11H9FN2O4 and a molecular weight of 252.20 g/mol. Its IUPAC name is 4-[4-(fluoromethyl)-2,5-dioxoimidazolidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(fluoromethyl)-2,5-dioxoimidazolidin-4-yl]benzoic acid
PubChem CID134494407
Molecular FormulaC11H9FN2O4
Molecular Weight252.20 g/mol
Exact Mass252.05
IUPAC Name4-[4-(fluoromethyl)-2,5-dioxoimidazolidin-4-yl]benzoic acid
SMILESO=C1NC(=O)C(CF)(c2ccc(C(=O)O)cc2)N1
InChIInChI=1S/C11H9FN2O4/c12-5-11(9(17)13-10(18)14-11)7-3-1-6(2-4-7)8(15)16/h1-4H,5H2,(H,15,16)(H2,13,14,17,18)
InChIKeyGSMXIDDKYUQFQA-UHFFFAOYSA-N
XLogP0.39
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S)-1-amino-1-carboxyethyl]benzoic acid;(2S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propanoic acid
CID 44275522
2-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoic acid
CID 44341651
2-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]nonan-1-yl)methyl]phenyl]benzoic acid
CID 44341650
4-(4-Methyl-2,5-dioxoimidazolidin-4-yl)benzoic acid
CID 23136837
3-(4-Methyl-2,5-dioxoimidazolidin-4-yl)benzoic acid
CID 58719580
4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoic acid
CID 2285221
4-[4-(2,5-Dioxoimidazolidin-4-yl)phenyl]benzoic acid
CID 57397337
4-[1-[2-(2,4-Difluorophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoic acid
CID 155545645
2-[(2,5-Dioxoimidazolidin-1-yl)methyl]benzoic acid
CID 16227519
5-[2-(4-Carboxyphenyl)ethyl]-2,6-Dioxo-1,2,3,6-Tetrahydropyrimidine-4-Carboxylic Acid
CID 73010375
4-{(E)-[1-(2-fluorobenzyl)-2,5-dioxoimidazolidin-4-ylidene]methyl}benzoic acid
CID 2190839
4-[(2S)-1-benzyl-4-oxoimidazolidin-2-yl]benzoic acid
CID 97316457

Frequently Asked Questions

What is the IUPAC name of 4-[4-(fluoromethyl)-2,5-dioxoimidazolidin-4-yl]benzoic acid?
The IUPAC name of 4-[4-(fluoromethyl)-2,5-dioxoimidazolidin-4-yl]benzoic acid (CID 134494407) is 4-[4-(fluoromethyl)-2,5-dioxoimidazolidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[4-(fluoromethyl)-2,5-dioxoimidazolidin-4-yl]benzoic acid?
The canonical SMILES for 4-[4-(fluoromethyl)-2,5-dioxoimidazolidin-4-yl]benzoic acid is O=C1NC(=O)C(CF)(c2ccc(C(=O)O)cc2)N1.
What is the InChIKey of 4-[4-(fluoromethyl)-2,5-dioxoimidazolidin-4-yl]benzoic acid?
The InChIKey is GSMXIDDKYUQFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O4/c12-5-11(9(17)13-10(18)14-11)7-3-1-6(2-4-7)8(15)16/h1-4H,5H2,(H,15,16)(H2,13,14,17,18).
What are the key properties of 4-[4-(fluoromethyl)-2,5-dioxoimidazolidin-4-yl]benzoic acid?
4-[4-(fluoromethyl)-2,5-dioxoimidazolidin-4-yl]benzoic acid has a molecular weight of 252.20 g/mol, XLogP of 0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(fluoromethyl)-2,5-dioxoimidazolidin-4-yl]benzoic acid is sourced from PubChem (CID 134494407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).