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

C16F6O6 — CID 21040253

IUPAC4,5,7-trifluoro-6-(4,6,7-trifluoro-1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c(F)c(-c3c(F)c(F)c4c(c3F)C(=O)OC4=O)c(F)c(F)c21
InChIInChI=1S/C16F6O6/c17-7-1(9(19)11(21)5-3(7)13(23)27-15(5)25)2-8(18)4-6(12(22)10(2)20)16(26)28-14(4)24
InChIKeyHUDIXHHUFNYBKS-UHFFFAOYSA-N
MW402.16 g/mol
LogP2.81
Rot. Bonds1

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

4,5,7-trifluoro-6-(4,6,7-trifluoro-1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione (PubChem CID 21040253) has the molecular formula C16F6O6 and a molecular weight of 402.16 g/mol. Its IUPAC name is 4,5,7-trifluoro-6-(4,6,7-trifluoro-1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,5,7-trifluoro-6-(4,6,7-trifluoro-1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
PubChem CID21040253
Molecular FormulaC16F6O6
Molecular Weight402.16 g/mol
Exact Mass401.96
IUPAC Name4,5,7-trifluoro-6-(4,6,7-trifluoro-1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c(F)c(-c3c(F)c(F)c4c(c3F)C(=O)OC4=O)c(F)c(F)c21
InChIInChI=1S/C16F6O6/c17-7-1(9(19)11(21)5-3(7)13(23)27-15(5)25)2-8(18)4-6(12(22)10(2)20)16(26)28-14(4)24
InChIKeyHUDIXHHUFNYBKS-UHFFFAOYSA-N
XLogP2.81
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.16
LogP ≤ 52.81
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_1', 'substructure': 'N/A'}

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Related Compounds

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
2,3,4,6-tetrafluorobicyclo[3.1.0]hexa-1(6),2,4-triene
CID 45090416
1,2,3,4,5-pentafluoro-6-[2,4,6-trifluoro-3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene
CID 15490453
4,7-difluoro-5-sulfanyl-2-benzofuran-1,3-dione
CID 59861850
4,5,7-trifluoro-6-phenylsulfanyl-2-benzofuran-1,3-dione
CID 139657033
4,5-difluoro-2-benzofuran-1,3-dione
CID 15106096
1,2,3,4,5-pentafluoro-6-[2,3,6-trifluoro-4,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene
CID 22497136
1,2,3,4,5-pentafluoro-6-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]benzene
CID 22497144
2,3,9,10-tetrabromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 3089245
4,5,6,7-tetrachloro-2-benzofuran-1,3-dione;hydrochloride
CID 172803944
6-bromo-4-fluoro-2-benzofuran-1,3-dione
CID 162731905
CID 123645280
CID 123645280

Frequently Asked Questions

What is the IUPAC name of 4,5,7-trifluoro-6-(4,6,7-trifluoro-1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The IUPAC name of 4,5,7-trifluoro-6-(4,6,7-trifluoro-1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione (CID 21040253) is 4,5,7-trifluoro-6-(4,6,7-trifluoro-1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,5,7-trifluoro-6-(4,6,7-trifluoro-1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The canonical SMILES for 4,5,7-trifluoro-6-(4,6,7-trifluoro-1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione is O=C1OC(=O)c2c(F)c(-c3c(F)c(F)c4c(c3F)C(=O)OC4=O)c(F)c(F)c21.
What is the InChIKey of 4,5,7-trifluoro-6-(4,6,7-trifluoro-1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The InChIKey is HUDIXHHUFNYBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16F6O6/c17-7-1(9(19)11(21)5-3(7)13(23)27-15(5)25)2-8(18)4-6(12(22)10(2)20)16(26)28-14(4)24.
What are the key properties of 4,5,7-trifluoro-6-(4,6,7-trifluoro-1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
4,5,7-trifluoro-6-(4,6,7-trifluoro-1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione has a molecular weight of 402.16 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-trifluoro-6-(4,6,7-trifluoro-1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 21040253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).