3,3,3-trifluoro-2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid

C9H8F3NO4 — CID 79793004

IUPAC3,3,3-trifluoro-2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
SMILESCC1=CC(=O)N(C(C)(C(=O)O)C(F)(F)F)C1=O
InChIInChI=1S/C9H8F3NO4/c1-4-3-5(14)13(6(4)15)8(2,7(16)17)9(10,11)12/h3H,1-2H3,(H,16,17)
InChIKeyGKDUFSPGJGVILM-UHFFFAOYSA-N
MW251.16 g/mol
LogP0.71
Rot. Bonds2

About 3,3,3-trifluoro-2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid

3,3,3-trifluoro-2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid (PubChem CID 79793004) has the molecular formula C9H8F3NO4 and a molecular weight of 251.16 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
PubChem CID79793004
Molecular FormulaC9H8F3NO4
Molecular Weight251.16 g/mol
Exact Mass251.04
IUPAC Name3,3,3-trifluoro-2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
SMILESCC1=CC(=O)N(C(C)(C(=O)O)C(F)(F)F)C1=O
InChIInChI=1S/C9H8F3NO4/c1-4-3-5(14)13(6(4)15)8(2,7(16)17)9(10,11)12/h3H,1-2H3,(H,16,17)
InChIKeyGKDUFSPGJGVILM-UHFFFAOYSA-N
XLogP0.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid (CID 79793004) is 3,3,3-trifluoro-2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid is CC1=CC(=O)N(C(C)(C(=O)O)C(F)(F)F)C1=O.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The InChIKey is GKDUFSPGJGVILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO4/c1-4-3-5(14)13(6(4)15)8(2,7(16)17)9(10,11)12/h3H,1-2H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid has a molecular weight of 251.16 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid is sourced from PubChem (CID 79793004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).