3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoic acid

C8H6F3NO4 — CID 71519201

IUPAC3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(N1C(=O)C=CC1=O)C(F)(F)F
InChIInChI=1S/C8H6F3NO4/c9-8(10,11)4(3-7(15)16)12-5(13)1-2-6(12)14/h1-2,4H,3H2,(H,15,16)
InChIKeyKFIGZYBKCKLFDU-UHFFFAOYSA-N
MW237.13 g/mol
LogP0.32
Rot. Bonds3

About 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoic acid

3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoic acid (PubChem CID 71519201) has the molecular formula C8H6F3NO4 and a molecular weight of 237.13 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoic acid
PubChem CID71519201
Molecular FormulaC8H6F3NO4
Molecular Weight237.13 g/mol
Exact Mass237.02
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(N1C(=O)C=CC1=O)C(F)(F)F
InChIInChI=1S/C8H6F3NO4/c9-8(10,11)4(3-7(15)16)12-5(13)1-2-6(12)14/h1-2,4H,3H2,(H,15,16)
InChIKeyKFIGZYBKCKLFDU-UHFFFAOYSA-N
XLogP0.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.13
LogP ≤ 50.32
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-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoic acid (CID 71519201) is 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoic acid is O=C(O)CC(N1C(=O)C=CC1=O)C(F)(F)F.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoic acid?
The InChIKey is KFIGZYBKCKLFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO4/c9-8(10,11)4(3-7(15)16)12-5(13)1-2-6(12)14/h1-2,4H,3H2,(H,15,16).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoic acid?
3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoic acid has a molecular weight of 237.13 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 71519201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).