2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid

C11H12F6N2O4 — CID 22390027

IUPAC2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1C(=O)NC(C(F)(F)F)(C(F)(F)F)C1=O
InChIInChI=1S/C11H12F6N2O4/c1-4(2)3-5(6(20)21)19-7(22)9(10(12,13)14,11(15,16)17)18-8(19)23/h4-5H,3H2,1-2H3,(H,18,23)(H,20,21)
InChIKeyWRCSEQAEBUXINR-UHFFFAOYSA-N
MW350.22 g/mol
LogP1.90
Rot. Bonds4

About 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid

2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid (PubChem CID 22390027) has the molecular formula C11H12F6N2O4 and a molecular weight of 350.22 g/mol. Its IUPAC name is 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid
PubChem CID22390027
Molecular FormulaC11H12F6N2O4
Molecular Weight350.22 g/mol
Exact Mass350.07
IUPAC Name2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1C(=O)NC(C(F)(F)F)(C(F)(F)F)C1=O
InChIInChI=1S/C11H12F6N2O4/c1-4(2)3-5(6(20)21)19-7(22)9(10(12,13)14,11(15,16)17)18-8(19)23/h4-5H,3H2,1-2H3,(H,18,23)(H,20,21)
InChIKeyWRCSEQAEBUXINR-UHFFFAOYSA-N
XLogP1.90
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(s)-2-(4,4-Bis(trifluoromethyl)-2,5-dioxoimidazolidin-1-yl)-2-(2-methylpropyl)acetic acid
CID 9924523
(2S)-3-cyclopropyl-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]propanoic Acid
CID 9946262
Tert-butyl (2S)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-YL]-4-methylpentanoate
CID 10179465
3-Cyclopropyl-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]propanoic acid
CID 22390021
2-[2,5-Dioxo-4,4-bis(trifluoromethyl)-1-imidazolidinyl]-4-methylpentanoic acid tert-butyl ester
CID 23237903
(2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid
CID 59925949
(2S)-4-methyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]pentanoic acid
CID 59925950
tert-butyl (2S)-4-methyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]pentanoate
CID 59925951
(2R,4S,5R)-5-acetamido-1,4-dimethylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 69868349
(2R)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid
CID 87697232
(2R)-3-cyclopropyl-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]propanoic acid
CID 87697238
(2R)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid;(2S)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid
CID 159965445

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid?
The IUPAC name of 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid (CID 22390027) is 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid?
The canonical SMILES for 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N1C(=O)NC(C(F)(F)F)(C(F)(F)F)C1=O.
What is the InChIKey of 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid?
The InChIKey is WRCSEQAEBUXINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6N2O4/c1-4(2)3-5(6(20)21)19-7(22)9(10(12,13)14,11(15,16)17)18-8(19)23/h4-5H,3H2,1-2H3,(H,18,23)(H,20,21).
What are the key properties of 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid?
2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid has a molecular weight of 350.22 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 22390027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).