3,4,5,6,7-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-benzofuran-1-one

C11F12O2 — CID 138396418

IUPAC3,4,5,6,7-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-benzofuran-1-one
SMILESO=C1OC(F)(C(F)(C(F)(F)F)C(F)(F)F)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C11F12O2/c12-3-1-2(4(13)6(15)5(3)14)8(16,25-7(1)24)9(17,10(18,19)20)11(21,22)23
InChIKeyCMFLJSVAFTYJOM-UHFFFAOYSA-N
MW392.10 g/mol
LogP4.37
Rot. Bonds1

About 3,4,5,6,7-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-benzofuran-1-one

3,4,5,6,7-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-benzofuran-1-one (PubChem CID 138396418) has the molecular formula C11F12O2 and a molecular weight of 392.10 g/mol. Its IUPAC name is 3,4,5,6,7-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3,4,5,6,7-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-benzofuran-1-one
PubChem CID138396418
Molecular FormulaC11F12O2
Molecular Weight392.10 g/mol
Exact Mass391.97
IUPAC Name3,4,5,6,7-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-benzofuran-1-one
SMILESO=C1OC(F)(C(F)(C(F)(F)F)C(F)(F)F)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C11F12O2/c12-3-1-2(4(13)6(15)5(3)14)8(16,25-7(1)24)9(17,10(18,19)20)11(21,22)23
InChIKeyCMFLJSVAFTYJOM-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.10
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,7-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-benzofuran-1-one?
The IUPAC name of 3,4,5,6,7-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-benzofuran-1-one (CID 138396418) is 3,4,5,6,7-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-benzofuran-1-one.
What is the SMILES notation for 3,4,5,6,7-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-benzofuran-1-one?
The canonical SMILES for 3,4,5,6,7-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-benzofuran-1-one is O=C1OC(F)(C(F)(C(F)(F)F)C(F)(F)F)c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of 3,4,5,6,7-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-benzofuran-1-one?
The InChIKey is CMFLJSVAFTYJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11F12O2/c12-3-1-2(4(13)6(15)5(3)14)8(16,25-7(1)24)9(17,10(18,19)20)11(21,22)23.
What are the key properties of 3,4,5,6,7-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-benzofuran-1-one?
3,4,5,6,7-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-benzofuran-1-one has a molecular weight of 392.10 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-benzofuran-1-one is sourced from PubChem (CID 138396418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).