3,4-bis(2,2,2-trifluoroethoxy)cyclobut-3-ene-1,2-dione

C8H4F6O4 — CID 59805379

IUPAC3,4-bis(2,2,2-trifluoroethoxy)cyclobut-3-ene-1,2-dione
SMILESO=c1c(OCC(F)(F)F)c(OCC(F)(F)F)c1=O
InChIInChI=1S/C8H4F6O4/c9-7(10,11)1-17-5-3(15)4(16)6(5)18-2-8(12,13)14/h1-2H2
InChIKeyQKRLSKZUKBPWIV-UHFFFAOYSA-N
MW278.10 g/mol
LogP1.16
Rot. Bonds4

About 3,4-bis(2,2,2-trifluoroethoxy)cyclobut-3-ene-1,2-dione

3,4-bis(2,2,2-trifluoroethoxy)cyclobut-3-ene-1,2-dione (PubChem CID 59805379) has the molecular formula C8H4F6O4 and a molecular weight of 278.10 g/mol. Its IUPAC name is 3,4-bis(2,2,2-trifluoroethoxy)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis(2,2,2-trifluoroethoxy)cyclobut-3-ene-1,2-dione
PubChem CID59805379
Molecular FormulaC8H4F6O4
Molecular Weight278.10 g/mol
Exact Mass278.00
IUPAC Name3,4-bis(2,2,2-trifluoroethoxy)cyclobut-3-ene-1,2-dione
SMILESO=c1c(OCC(F)(F)F)c(OCC(F)(F)F)c1=O
InChIInChI=1S/C8H4F6O4/c9-7(10,11)1-17-5-3(15)4(16)6(5)18-2-8(12,13)14/h1-2H2
InChIKeyQKRLSKZUKBPWIV-UHFFFAOYSA-N
XLogP1.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.10
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2,2,2-trifluoroethoxy)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis(2,2,2-trifluoroethoxy)cyclobut-3-ene-1,2-dione (CID 59805379) is 3,4-bis(2,2,2-trifluoroethoxy)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis(2,2,2-trifluoroethoxy)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis(2,2,2-trifluoroethoxy)cyclobut-3-ene-1,2-dione is O=c1c(OCC(F)(F)F)c(OCC(F)(F)F)c1=O.
What is the InChIKey of 3,4-bis(2,2,2-trifluoroethoxy)cyclobut-3-ene-1,2-dione?
The InChIKey is QKRLSKZUKBPWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F6O4/c9-7(10,11)1-17-5-3(15)4(16)6(5)18-2-8(12,13)14/h1-2H2.
What are the key properties of 3,4-bis(2,2,2-trifluoroethoxy)cyclobut-3-ene-1,2-dione?
3,4-bis(2,2,2-trifluoroethoxy)cyclobut-3-ene-1,2-dione has a molecular weight of 278.10 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2,2,2-trifluoroethoxy)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 59805379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).