3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid

C13H9F4NO4 — CID 167096416

IUPAC3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESCC(C)C(C(=O)O)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O
InChIInChI=1S/C13H9F4NO4/c1-3(2)10(13(21)22)18-11(19)4-5(12(18)20)7(15)9(17)8(16)6(4)14/h3,10H,1-2H3,(H,21,22)
InChIKeyYXFILKZYPAEREX-UHFFFAOYSA-N
MW319.21 g/mol
LogP1.95
Rot. Bonds3

About 3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid

3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid (PubChem CID 167096416) has the molecular formula C13H9F4NO4 and a molecular weight of 319.21 g/mol. Its IUPAC name is 3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid
PubChem CID167096416
Molecular FormulaC13H9F4NO4
Molecular Weight319.21 g/mol
Exact Mass319.05
IUPAC Name3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESCC(C)C(C(=O)O)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O
InChIInChI=1S/C13H9F4NO4/c1-3(2)10(13(21)22)18-11(19)4-5(12(18)20)7(15)9(17)8(16)6(4)14/h3,10H,1-2H3,(H,21,22)
InChIKeyYXFILKZYPAEREX-UHFFFAOYSA-N
XLogP1.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid (CID 167096416) is 3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid is CC(C)C(C(=O)O)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O.
What is the InChIKey of 3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid?
The InChIKey is YXFILKZYPAEREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NO4/c1-3(2)10(13(21)22)18-11(19)4-5(12(18)20)7(15)9(17)8(16)6(4)14/h3,10H,1-2H3,(H,21,22).
What are the key properties of 3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid?
3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid has a molecular weight of 319.21 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid is sourced from PubChem (CID 167096416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).