5-(1,1,1,2,3,3-hexafluoropropan-2-yl)-2-benzofuran-1,3-dione

C11H4F6O3 — CID 153487775

IUPAC5-(1,1,1,2,3,3-hexafluoropropan-2-yl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C(F)(C(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C11H4F6O3/c12-9(13)10(14,11(15,16)17)4-1-2-5-6(3-4)8(19)20-7(5)18/h1-3,9H
InChIKeyCKXPPGLPVIPRFF-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.99
Rot. Bonds2

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

5-(1,1,1,2,3,3-hexafluoropropan-2-yl)-2-benzofuran-1,3-dione (PubChem CID 153487775) has the molecular formula C11H4F6O3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 5-(1,1,1,2,3,3-hexafluoropropan-2-yl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(1,1,1,2,3,3-hexafluoropropan-2-yl)-2-benzofuran-1,3-dione
PubChem CID153487775
Molecular FormulaC11H4F6O3
Molecular Weight298.14 g/mol
Exact Mass298.01
IUPAC Name5-(1,1,1,2,3,3-hexafluoropropan-2-yl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C(F)(C(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C11H4F6O3/c12-9(13)10(14,11(15,16)17)4-1-2-5-6(3-4)8(19)20-7(5)18/h1-3,9H
InChIKeyCKXPPGLPVIPRFF-UHFFFAOYSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.99
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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Related Compounds

Phthalic Anhydride
CID 6811
Pyromellitic dianhydride
CID 6966
Trimellitic anhydride
CID 11089
Phthalide
CID 6885
4-Methylphthalic anhydride
CID 88069
4,4'-Carbonyldiphthalic anhydride
CID 75498
5,5'-Bi-2-benzofuran-1,1',3,3'-tetrone
CID 75494
Trimellitic anhydride chloride
CID 70998
4-Methyl-1,3-isobenzofurandione
CID 98500
3,6-Dimethylphthalic anhydride
CID 21616
1,2-Naphthalenedicarboxylic anhydride
CID 21437
3-Fluorophthalic anhydride
CID 69551

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,1,2,3,3-hexafluoropropan-2-yl)-2-benzofuran-1,3-dione?
The IUPAC name of 5-(1,1,1,2,3,3-hexafluoropropan-2-yl)-2-benzofuran-1,3-dione (CID 153487775) is 5-(1,1,1,2,3,3-hexafluoropropan-2-yl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-(1,1,1,2,3,3-hexafluoropropan-2-yl)-2-benzofuran-1,3-dione?
The canonical SMILES for 5-(1,1,1,2,3,3-hexafluoropropan-2-yl)-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(C(F)(C(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 5-(1,1,1,2,3,3-hexafluoropropan-2-yl)-2-benzofuran-1,3-dione?
The InChIKey is CKXPPGLPVIPRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F6O3/c12-9(13)10(14,11(15,16)17)4-1-2-5-6(3-4)8(19)20-7(5)18/h1-3,9H.
What are the key properties of 5-(1,1,1,2,3,3-hexafluoropropan-2-yl)-2-benzofuran-1,3-dione?
5-(1,1,1,2,3,3-hexafluoropropan-2-yl)-2-benzofuran-1,3-dione has a molecular weight of 298.14 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,1,2,3,3-hexafluoropropan-2-yl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 153487775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).