5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-benzofuran-1,3-dione

C13H8F6O3 — CID 137483304

IUPAC5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-benzofuran-1,3-dione
SMILESCC(Cc1ccc2c(c1)C(=O)OC2=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H8F6O3/c1-11(12(14,15)16,13(17,18)19)5-6-2-3-7-8(4-6)10(21)22-9(7)20/h2-4H,5H2,1H3
InChIKeyMPRLKJAGDJFTSW-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.67
Rot. Bonds2

About 5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-benzofuran-1,3-dione

5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-benzofuran-1,3-dione (PubChem CID 137483304) has the molecular formula C13H8F6O3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-benzofuran-1,3-dione
PubChem CID137483304
Molecular FormulaC13H8F6O3
Molecular Weight326.19 g/mol
Exact Mass326.04
IUPAC Name5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-benzofuran-1,3-dione
SMILESCC(Cc1ccc2c(c1)C(=O)OC2=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H8F6O3/c1-11(12(14,15)16,13(17,18)19)5-6-2-3-7-8(4-6)10(21)22-9(7)20/h2-4H,5H2,1H3
InChIKeyMPRLKJAGDJFTSW-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-benzofuran-1,3-dione (CID 137483304) is 5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-benzofuran-1,3-dione is CC(Cc1ccc2c(c1)C(=O)OC2=O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-benzofuran-1,3-dione?
The InChIKey is MPRLKJAGDJFTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F6O3/c1-11(12(14,15)16,13(17,18)19)5-6-2-3-7-8(4-6)10(21)22-9(7)20/h2-4H,5H2,1H3.
What are the key properties of 5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-benzofuran-1,3-dione?
5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-benzofuran-1,3-dione has a molecular weight of 326.19 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 137483304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).