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

C12H12F6O4 — CID 156805464

IUPAC3,4-bis(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione
SMILESO=c1c(OCCCC(F)(F)F)c(OCCCC(F)(F)F)c1=O
InChIInChI=1S/C12H12F6O4/c13-11(14,15)3-1-5-21-9-7(19)8(20)10(9)22-6-2-4-12(16,17)18/h1-6H2
InChIKeyWYYMCULSSOOAPC-UHFFFAOYSA-N
MW334.21 g/mol
LogP2.73
Rot. Bonds8

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

3,4-bis(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione (PubChem CID 156805464) has the molecular formula C12H12F6O4 and a molecular weight of 334.21 g/mol. Its IUPAC name is 3,4-bis(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione
PubChem CID156805464
Molecular FormulaC12H12F6O4
Molecular Weight334.21 g/mol
Exact Mass334.06
IUPAC Name3,4-bis(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione
SMILESO=c1c(OCCCC(F)(F)F)c(OCCCC(F)(F)F)c1=O
InChIInChI=1S/C12H12F6O4/c13-11(14,15)3-1-5-21-9-7(19)8(20)10(9)22-6-2-4-12(16,17)18/h1-6H2
InChIKeyWYYMCULSSOOAPC-UHFFFAOYSA-N
XLogP2.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione (CID 156805464) is 3,4-bis(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione is O=c1c(OCCCC(F)(F)F)c(OCCCC(F)(F)F)c1=O.
What is the InChIKey of 3,4-bis(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione?
The InChIKey is WYYMCULSSOOAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6O4/c13-11(14,15)3-1-5-21-9-7(19)8(20)10(9)22-6-2-4-12(16,17)18/h1-6H2.
What are the key properties of 3,4-bis(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione?
3,4-bis(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione has a molecular weight of 334.21 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 156805464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).