but-2-ynoyl 4-fluorobut-2-ynoate

C8H5FO3 — CID 154976085

IUPACbut-2-ynoyl 4-fluorobut-2-ynoate
SMILESCC#CC(=O)OC(=O)C#CCF
InChIInChI=1S/C8H5FO3/c1-2-4-7(10)12-8(11)5-3-6-9/h6H2,1H3
InChIKeySLLLSDBDXVZQCF-UHFFFAOYSA-N
MW168.12 g/mol
LogP0.05
Rot. Bonds

About but-2-ynoyl 4-fluorobut-2-ynoate

but-2-ynoyl 4-fluorobut-2-ynoate (PubChem CID 154976085) has the molecular formula C8H5FO3 and a molecular weight of 168.12 g/mol. Its IUPAC name is but-2-ynoyl 4-fluorobut-2-ynoate.

Molecular Properties

Compound Namebut-2-ynoyl 4-fluorobut-2-ynoate
PubChem CID154976085
Molecular FormulaC8H5FO3
Molecular Weight168.12 g/mol
Exact Mass168.02
IUPAC Namebut-2-ynoyl 4-fluorobut-2-ynoate
SMILESCC#CC(=O)OC(=O)C#CCF
InChIInChI=1S/C8H5FO3/c1-2-4-7(10)12-8(11)5-3-6-9/h6H2,1H3
InChIKeySLLLSDBDXVZQCF-UHFFFAOYSA-N
XLogP0.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.12
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-ynoyl 4-fluorobut-2-ynoate?
The IUPAC name of but-2-ynoyl 4-fluorobut-2-ynoate (CID 154976085) is but-2-ynoyl 4-fluorobut-2-ynoate.
What is the SMILES notation for but-2-ynoyl 4-fluorobut-2-ynoate?
The canonical SMILES for but-2-ynoyl 4-fluorobut-2-ynoate is CC#CC(=O)OC(=O)C#CCF.
What is the InChIKey of but-2-ynoyl 4-fluorobut-2-ynoate?
The InChIKey is SLLLSDBDXVZQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FO3/c1-2-4-7(10)12-8(11)5-3-6-9/h6H2,1H3.
What are the key properties of but-2-ynoyl 4-fluorobut-2-ynoate?
but-2-ynoyl 4-fluorobut-2-ynoate has a molecular weight of 168.12 g/mol, XLogP of 0.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynoyl 4-fluorobut-2-ynoate is sourced from PubChem (CID 154976085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).