5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-benzofuran-1,3-dione

C11H4F6O4 — CID 88825954

IUPAC5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C11H4F6O4/c12-10(13,14)9(20,11(15,16)17)4-1-2-5-6(3-4)8(19)21-7(5)18/h1-3,20H
InChIKeyCJVPKWBKEFUAMR-UHFFFAOYSA-N
MW314.14 g/mol
LogP2.31
Rot. Bonds1

About 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-benzofuran-1,3-dione

5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-benzofuran-1,3-dione (PubChem CID 88825954) has the molecular formula C11H4F6O4 and a molecular weight of 314.14 g/mol. Its IUPAC name is 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-benzofuran-1,3-dione
PubChem CID88825954
Molecular FormulaC11H4F6O4
Molecular Weight314.14 g/mol
Exact Mass314.00
IUPAC Name5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C11H4F6O4/c12-10(13,14)9(20,11(15,16)17)4-1-2-5-6(3-4)8(19)21-7(5)18/h1-3,20H
InChIKeyCJVPKWBKEFUAMR-UHFFFAOYSA-N
XLogP2.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-benzofuran-1,3-dione?
The IUPAC name of 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-benzofuran-1,3-dione (CID 88825954) is 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-benzofuran-1,3-dione?
The canonical SMILES for 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-benzofuran-1,3-dione?
The InChIKey is CJVPKWBKEFUAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F6O4/c12-10(13,14)9(20,11(15,16)17)4-1-2-5-6(3-4)8(19)21-7(5)18/h1-3,20H.
What are the key properties of 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-benzofuran-1,3-dione?
5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-benzofuran-1,3-dione has a molecular weight of 314.14 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 88825954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).