4,5,6,7-tetrafluoro-3a,7a-dihydro-2-benzofuran-1,3-dione

C8H2F4O3 — CID 118882412

IUPAC4,5,6,7-tetrafluoro-3a,7a-dihydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2C(F)=C(F)C(F)=C(F)C12
InChIInChI=1S/C8H2F4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11/h1-2H
InChIKeyIWPOVPXKFBLDDO-UHFFFAOYSA-N
MW222.09 g/mol
LogP1.62
Rot. Bonds

About 4,5,6,7-tetrafluoro-3a,7a-dihydro-2-benzofuran-1,3-dione

4,5,6,7-tetrafluoro-3a,7a-dihydro-2-benzofuran-1,3-dione (PubChem CID 118882412) has the molecular formula C8H2F4O3 and a molecular weight of 222.09 g/mol. Its IUPAC name is 4,5,6,7-tetrafluoro-3a,7a-dihydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrafluoro-3a,7a-dihydro-2-benzofuran-1,3-dione
PubChem CID118882412
Molecular FormulaC8H2F4O3
Molecular Weight222.09 g/mol
Exact Mass221.99
IUPAC Name4,5,6,7-tetrafluoro-3a,7a-dihydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2C(F)=C(F)C(F)=C(F)C12
InChIInChI=1S/C8H2F4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11/h1-2H
InChIKeyIWPOVPXKFBLDDO-UHFFFAOYSA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.09
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,5,6,7-tetrafluoro-3a,7a-dihydro-2-benzofuran-1,3-dione with MolForge

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Related Compounds

(1R,5R)-3,6-dioxabicyclo[3.1.0]hexane-2,4-dione
CID 98050944
5,5-dimethyl-3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone
CID 88766144
1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-yl)benzene
CID 129044818
3,8-dioxabicyclo[3.2.1]octane-2,4-dione
CID 13425799
3,4-bis(phosphanyl)oxolane-2,5-dione
CID 88635886
4,10-dioxatetracyclo[5.5.0.02,6.08,12]dodecane-3,5,9,11-tetrone
CID 12717041
(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 98043102
(1R,2S,4S,8S,10R,11R)-6-oxahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 124921392
3-(1,1,2,2,3,3-hexafluorobutyl)oxetane-2,4-dione
CID 172722112
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 157351568
5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 88891371
(1R,5R,6R,7S)-6,7-dichloro-3-oxabicyclo[3.2.0]heptane-2,4-dione
CID 98100728

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrafluoro-3a,7a-dihydro-2-benzofuran-1,3-dione?
The IUPAC name of 4,5,6,7-tetrafluoro-3a,7a-dihydro-2-benzofuran-1,3-dione (CID 118882412) is 4,5,6,7-tetrafluoro-3a,7a-dihydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrafluoro-3a,7a-dihydro-2-benzofuran-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrafluoro-3a,7a-dihydro-2-benzofuran-1,3-dione is O=C1OC(=O)C2C(F)=C(F)C(F)=C(F)C12.
What is the InChIKey of 4,5,6,7-tetrafluoro-3a,7a-dihydro-2-benzofuran-1,3-dione?
The InChIKey is IWPOVPXKFBLDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11/h1-2H.
What are the key properties of 4,5,6,7-tetrafluoro-3a,7a-dihydro-2-benzofuran-1,3-dione?
4,5,6,7-tetrafluoro-3a,7a-dihydro-2-benzofuran-1,3-dione has a molecular weight of 222.09 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrafluoro-3a,7a-dihydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 118882412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).