4,5,6-trifluoro-2-benzofuran-1,3-dione

C8HF3O3 — CID 54065873

IUPAC4,5,6-trifluoro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1cc(F)c(F)c2F
InChIInChI=1S/C8HF3O3/c9-3-1-2-4(6(11)5(3)10)8(13)14-7(2)12/h1H
InChIKeyMCXWABSMXKULCY-UHFFFAOYSA-N
MW202.09 g/mol
LogP1.41
Rot. Bonds

About 4,5,6-trifluoro-2-benzofuran-1,3-dione

4,5,6-trifluoro-2-benzofuran-1,3-dione (PubChem CID 54065873) has the molecular formula C8HF3O3 and a molecular weight of 202.09 g/mol. Its IUPAC name is 4,5,6-trifluoro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,5,6-trifluoro-2-benzofuran-1,3-dione
PubChem CID54065873
Molecular FormulaC8HF3O3
Molecular Weight202.09 g/mol
Exact Mass201.99
IUPAC Name4,5,6-trifluoro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1cc(F)c(F)c2F
InChIInChI=1S/C8HF3O3/c9-3-1-2-4(6(11)5(3)10)8(13)14-7(2)12/h1H
InChIKeyMCXWABSMXKULCY-UHFFFAOYSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.09
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Butylphthalide
CID 61361
Phthalic Anhydride
CID 6811
Phthalide
CID 6885
Butylidenephthalide
CID 5352899
4-Methylphthalic anhydride
CID 88069
Propylidenephthalide
CID 28500
3-Propylidene-1(3H)-isobenzofuranone
CID 6259976
1(3H)-Isobenzofuranone, 3-butylidene-
CID 62368
4-Methyl-1,3-isobenzofurandione
CID 98500
Butylphthalide, (R)-
CID 9990075
(Z)-Butylidenephthalide
CID 642376
(-)-3-Butylphthalide
CID 11116832

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trifluoro-2-benzofuran-1,3-dione?
The IUPAC name of 4,5,6-trifluoro-2-benzofuran-1,3-dione (CID 54065873) is 4,5,6-trifluoro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,5,6-trifluoro-2-benzofuran-1,3-dione?
The canonical SMILES for 4,5,6-trifluoro-2-benzofuran-1,3-dione is O=C1OC(=O)c2c1cc(F)c(F)c2F.
What is the InChIKey of 4,5,6-trifluoro-2-benzofuran-1,3-dione?
The InChIKey is MCXWABSMXKULCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF3O3/c9-3-1-2-4(6(11)5(3)10)8(13)14-7(2)12/h1H.
What are the key properties of 4,5,6-trifluoro-2-benzofuran-1,3-dione?
4,5,6-trifluoro-2-benzofuran-1,3-dione has a molecular weight of 202.09 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trifluoro-2-benzofuran-1,3-dione is sourced from PubChem (CID 54065873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).