[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] (2E,3Z)-2-(1,2-difluoroethylidene)-3,4-difluoro-5-hydroperoxyhexa-3,5-dienoate

C15H5F11O4 — CID 88579428

IUPAC[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] (2E,3Z)-2-(1,2-difluoroethylidene)-3,4-difluoro-5-hydroperoxyhexa-3,5-dienoate
SMILESC=C(OO)/C(F)=C(F)\C(C(=O)Oc1c(F)c(F)c(C(F)(F)F)c(F)c1F)=C(\F)CF
InChIInChI=1S/C15H5F11O4/c1-3(30-28)7(18)8(19)5(4(17)2-16)14(27)29-13-11(22)9(20)6(15(24,25)26)10(21)12(13)23/h28H,1-2H2/b5-4-,8-7-
InChIKeyBEOCGSHTRQEOAP-UTOQUPLUSA-N
MW458.18 g/mol
LogP5.51
Rot. Bonds6

About [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] (2E,3Z)-2-(1,2-difluoroethylidene)-3,4-difluoro-5-hydroperoxyhexa-3,5-dienoate

[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] (2E,3Z)-2-(1,2-difluoroethylidene)-3,4-difluoro-5-hydroperoxyhexa-3,5-dienoate (PubChem CID 88579428) has the molecular formula C15H5F11O4 and a molecular weight of 458.18 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] (2E,3Z)-2-(1,2-difluoroethylidene)-3,4-difluoro-5-hydroperoxyhexa-3,5-dienoate.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] (2E,3Z)-2-(1,2-difluoroethylidene)-3,4-difluoro-5-hydroperoxyhexa-3,5-dienoate
PubChem CID88579428
Molecular FormulaC15H5F11O4
Molecular Weight458.18 g/mol
Exact Mass458.00
IUPAC Name[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] (2E,3Z)-2-(1,2-difluoroethylidene)-3,4-difluoro-5-hydroperoxyhexa-3,5-dienoate
SMILESC=C(OO)/C(F)=C(F)\C(C(=O)Oc1c(F)c(F)c(C(F)(F)F)c(F)c1F)=C(\F)CF
InChIInChI=1S/C15H5F11O4/c1-3(30-28)7(18)8(19)5(4(17)2-16)14(27)29-13-11(22)9(20)6(15(24,25)26)10(21)12(13)23/h28H,1-2H2/b5-4-,8-7-
InChIKeyBEOCGSHTRQEOAP-UTOQUPLUSA-N
XLogP5.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.18
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] (2E,3Z)-2-(1,2-difluoroethylidene)-3,4-difluoro-5-hydroperoxyhexa-3,5-dienoate?
The IUPAC name of [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] (2E,3Z)-2-(1,2-difluoroethylidene)-3,4-difluoro-5-hydroperoxyhexa-3,5-dienoate (CID 88579428) is [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] (2E,3Z)-2-(1,2-difluoroethylidene)-3,4-difluoro-5-hydroperoxyhexa-3,5-dienoate.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] (2E,3Z)-2-(1,2-difluoroethylidene)-3,4-difluoro-5-hydroperoxyhexa-3,5-dienoate?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] (2E,3Z)-2-(1,2-difluoroethylidene)-3,4-difluoro-5-hydroperoxyhexa-3,5-dienoate is C=C(OO)/C(F)=C(F)\C(C(=O)Oc1c(F)c(F)c(C(F)(F)F)c(F)c1F)=C(\F)CF.
What is the InChIKey of [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] (2E,3Z)-2-(1,2-difluoroethylidene)-3,4-difluoro-5-hydroperoxyhexa-3,5-dienoate?
The InChIKey is BEOCGSHTRQEOAP-UTOQUPLUSA-N. The full InChI is InChI=1S/C15H5F11O4/c1-3(30-28)7(18)8(19)5(4(17)2-16)14(27)29-13-11(22)9(20)6(15(24,25)26)10(21)12(13)23/h28H,1-2H2/b5-4-,8-7-.
What are the key properties of [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] (2E,3Z)-2-(1,2-difluoroethylidene)-3,4-difluoro-5-hydroperoxyhexa-3,5-dienoate?
[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] (2E,3Z)-2-(1,2-difluoroethylidene)-3,4-difluoro-5-hydroperoxyhexa-3,5-dienoate has a molecular weight of 458.18 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] (2E,3Z)-2-(1,2-difluoroethylidene)-3,4-difluoro-5-hydroperoxyhexa-3,5-dienoate is sourced from PubChem (CID 88579428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).