4,5,6-trifluoro-7-[1,2,2,3,3,3-hexafluoro-1-(5,6,7-trifluoro-1,3-dioxo-2-benzofuran-4-yl)propyl]-2-benzofuran-1,3-dione

C19F12O6 — CID 54211299

IUPAC4,5,6-trifluoro-7-[1,2,2,3,3,3-hexafluoro-1-(5,6,7-trifluoro-1,3-dioxo-2-benzofuran-4-yl)propyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1c(F)c(F)c(F)c2C(F)(c1c(F)c(F)c(F)c2c1C(=O)OC2=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C19F12O6/c20-7-3-1(13(32)36-15(3)34)5(9(22)11(7)24)17(26,18(27,28)19(29,30)31)6-2-4(16(35)37-14(2)33)8(21)12(25)10(6)23
InChIKeyPWDGLZBLOFVVNR-UHFFFAOYSA-N
MW552.18 g/mol
LogP4.55
Rot. Bonds3

About 4,5,6-trifluoro-7-[1,2,2,3,3,3-hexafluoro-1-(5,6,7-trifluoro-1,3-dioxo-2-benzofuran-4-yl)propyl]-2-benzofuran-1,3-dione

4,5,6-trifluoro-7-[1,2,2,3,3,3-hexafluoro-1-(5,6,7-trifluoro-1,3-dioxo-2-benzofuran-4-yl)propyl]-2-benzofuran-1,3-dione (PubChem CID 54211299) has the molecular formula C19F12O6 and a molecular weight of 552.18 g/mol. Its IUPAC name is 4,5,6-trifluoro-7-[1,2,2,3,3,3-hexafluoro-1-(5,6,7-trifluoro-1,3-dioxo-2-benzofuran-4-yl)propyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,5,6-trifluoro-7-[1,2,2,3,3,3-hexafluoro-1-(5,6,7-trifluoro-1,3-dioxo-2-benzofuran-4-yl)propyl]-2-benzofuran-1,3-dione
PubChem CID54211299
Molecular FormulaC19F12O6
Molecular Weight552.18 g/mol
Exact Mass551.95
IUPAC Name4,5,6-trifluoro-7-[1,2,2,3,3,3-hexafluoro-1-(5,6,7-trifluoro-1,3-dioxo-2-benzofuran-4-yl)propyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1c(F)c(F)c(F)c2C(F)(c1c(F)c(F)c(F)c2c1C(=O)OC2=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C19F12O6/c20-7-3-1(13(32)36-15(3)34)5(9(22)11(7)24)17(26,18(27,28)19(29,30)31)6-2-4(16(35)37-14(2)33)8(21)12(25)10(6)23
InChIKeyPWDGLZBLOFVVNR-UHFFFAOYSA-N
XLogP4.55
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.18
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,5,6-trifluoro-7-[1,2,2,3,3,3-hexafluoro-1-(5,6,7-trifluoro-1,3-dioxo-2-benzofuran-4-yl)propyl]-2-benzofuran-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trifluoro-7-[1,2,2,3,3,3-hexafluoro-1-(5,6,7-trifluoro-1,3-dioxo-2-benzofuran-4-yl)propyl]-2-benzofuran-1,3-dione?
The IUPAC name of 4,5,6-trifluoro-7-[1,2,2,3,3,3-hexafluoro-1-(5,6,7-trifluoro-1,3-dioxo-2-benzofuran-4-yl)propyl]-2-benzofuran-1,3-dione (CID 54211299) is 4,5,6-trifluoro-7-[1,2,2,3,3,3-hexafluoro-1-(5,6,7-trifluoro-1,3-dioxo-2-benzofuran-4-yl)propyl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,5,6-trifluoro-7-[1,2,2,3,3,3-hexafluoro-1-(5,6,7-trifluoro-1,3-dioxo-2-benzofuran-4-yl)propyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 4,5,6-trifluoro-7-[1,2,2,3,3,3-hexafluoro-1-(5,6,7-trifluoro-1,3-dioxo-2-benzofuran-4-yl)propyl]-2-benzofuran-1,3-dione is O=C1OC(=O)c2c1c(F)c(F)c(F)c2C(F)(c1c(F)c(F)c(F)c2c1C(=O)OC2=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,5,6-trifluoro-7-[1,2,2,3,3,3-hexafluoro-1-(5,6,7-trifluoro-1,3-dioxo-2-benzofuran-4-yl)propyl]-2-benzofuran-1,3-dione?
The InChIKey is PWDGLZBLOFVVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19F12O6/c20-7-3-1(13(32)36-15(3)34)5(9(22)11(7)24)17(26,18(27,28)19(29,30)31)6-2-4(16(35)37-14(2)33)8(21)12(25)10(6)23.
What are the key properties of 4,5,6-trifluoro-7-[1,2,2,3,3,3-hexafluoro-1-(5,6,7-trifluoro-1,3-dioxo-2-benzofuran-4-yl)propyl]-2-benzofuran-1,3-dione?
4,5,6-trifluoro-7-[1,2,2,3,3,3-hexafluoro-1-(5,6,7-trifluoro-1,3-dioxo-2-benzofuran-4-yl)propyl]-2-benzofuran-1,3-dione has a molecular weight of 552.18 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trifluoro-7-[1,2,2,3,3,3-hexafluoro-1-(5,6,7-trifluoro-1,3-dioxo-2-benzofuran-4-yl)propyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 54211299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).