2-[4-methyl-2,5-dioxo-4-(4,4,4-trifluorobutyl)imidazolidin-1-yl]acetic acid

C10H13F3N2O4 — CID 116535712

IUPAC2-[4-methyl-2,5-dioxo-4-(4,4,4-trifluorobutyl)imidazolidin-1-yl]acetic acid
SMILESCC1(CCCC(F)(F)F)NC(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C10H13F3N2O4/c1-9(3-2-4-10(11,12)13)7(18)15(5-6(16)17)8(19)14-9/h2-5H2,1H3,(H,14,19)(H,16,17)
InChIKeyRPXSQZISWCIRPA-UHFFFAOYSA-N
MW282.22 g/mol
LogP1.11
Rot. Bonds5

About 2-[4-methyl-2,5-dioxo-4-(4,4,4-trifluorobutyl)imidazolidin-1-yl]acetic acid

2-[4-methyl-2,5-dioxo-4-(4,4,4-trifluorobutyl)imidazolidin-1-yl]acetic acid (PubChem CID 116535712) has the molecular formula C10H13F3N2O4 and a molecular weight of 282.22 g/mol. Its IUPAC name is 2-[4-methyl-2,5-dioxo-4-(4,4,4-trifluorobutyl)imidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-2,5-dioxo-4-(4,4,4-trifluorobutyl)imidazolidin-1-yl]acetic acid
PubChem CID116535712
Molecular FormulaC10H13F3N2O4
Molecular Weight282.22 g/mol
Exact Mass282.08
IUPAC Name2-[4-methyl-2,5-dioxo-4-(4,4,4-trifluorobutyl)imidazolidin-1-yl]acetic acid
SMILESCC1(CCCC(F)(F)F)NC(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C10H13F3N2O4/c1-9(3-2-4-10(11,12)13)7(18)15(5-6(16)17)8(19)14-9/h2-5H2,1H3,(H,14,19)(H,16,17)
InChIKeyRPXSQZISWCIRPA-UHFFFAOYSA-N
XLogP1.11
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2,5-dioxo-4-(4,4,4-trifluorobutyl)imidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[4-methyl-2,5-dioxo-4-(4,4,4-trifluorobutyl)imidazolidin-1-yl]acetic acid (CID 116535712) is 2-[4-methyl-2,5-dioxo-4-(4,4,4-trifluorobutyl)imidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-2,5-dioxo-4-(4,4,4-trifluorobutyl)imidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-2,5-dioxo-4-(4,4,4-trifluorobutyl)imidazolidin-1-yl]acetic acid is CC1(CCCC(F)(F)F)NC(=O)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[4-methyl-2,5-dioxo-4-(4,4,4-trifluorobutyl)imidazolidin-1-yl]acetic acid?
The InChIKey is RPXSQZISWCIRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O4/c1-9(3-2-4-10(11,12)13)7(18)15(5-6(16)17)8(19)14-9/h2-5H2,1H3,(H,14,19)(H,16,17).
What are the key properties of 2-[4-methyl-2,5-dioxo-4-(4,4,4-trifluorobutyl)imidazolidin-1-yl]acetic acid?
2-[4-methyl-2,5-dioxo-4-(4,4,4-trifluorobutyl)imidazolidin-1-yl]acetic acid has a molecular weight of 282.22 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2,5-dioxo-4-(4,4,4-trifluorobutyl)imidazolidin-1-yl]acetic acid is sourced from PubChem (CID 116535712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).