[(1E)-buta-1,3-dienyl] 2,3,4,5,6-pentafluorobenzoate

C11H5F5O2 — CID 172553918

IUPAC[(1E)-buta-1,3-dienyl] 2,3,4,5,6-pentafluorobenzoate
SMILESC=C/C=C/OC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H5F5O2/c1-2-3-4-18-11(17)5-6(12)8(14)10(16)9(15)7(5)13/h2-4H,1H2/b4-3+
InChIKeyAUBCSVINVCUXRN-ONEGZZNKSA-N
MW264.15 g/mol
LogP3.24
Rot. Bonds3

About [(1E)-buta-1,3-dienyl] 2,3,4,5,6-pentafluorobenzoate

[(1E)-buta-1,3-dienyl] 2,3,4,5,6-pentafluorobenzoate (PubChem CID 172553918) has the molecular formula C11H5F5O2 and a molecular weight of 264.15 g/mol. Its IUPAC name is [(1E)-buta-1,3-dienyl] 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name[(1E)-buta-1,3-dienyl] 2,3,4,5,6-pentafluorobenzoate
PubChem CID172553918
Molecular FormulaC11H5F5O2
Molecular Weight264.15 g/mol
Exact Mass264.02
IUPAC Name[(1E)-buta-1,3-dienyl] 2,3,4,5,6-pentafluorobenzoate
SMILESC=C/C=C/OC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H5F5O2/c1-2-3-4-18-11(17)5-6(12)8(14)10(16)9(15)7(5)13/h2-4H,1H2/b4-3+
InChIKeyAUBCSVINVCUXRN-ONEGZZNKSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.15
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1E)-buta-1,3-dienyl] 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of [(1E)-buta-1,3-dienyl] 2,3,4,5,6-pentafluorobenzoate (CID 172553918) is [(1E)-buta-1,3-dienyl] 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for [(1E)-buta-1,3-dienyl] 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for [(1E)-buta-1,3-dienyl] 2,3,4,5,6-pentafluorobenzoate is C=C/C=C/OC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [(1E)-buta-1,3-dienyl] 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is AUBCSVINVCUXRN-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H5F5O2/c1-2-3-4-18-11(17)5-6(12)8(14)10(16)9(15)7(5)13/h2-4H,1H2/b4-3+.
What are the key properties of [(1E)-buta-1,3-dienyl] 2,3,4,5,6-pentafluorobenzoate?
[(1E)-buta-1,3-dienyl] 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 264.15 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-buta-1,3-dienyl] 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 172553918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).