[1-fluoro-2-(2-fluoroacetyl)oxy-2-oxoethyl] prop-2-ynoate

C7H4F2O5 — CID 175438120

IUPAC[1-fluoro-2-(2-fluoroacetyl)oxy-2-oxoethyl] prop-2-ynoate
SMILESC#CC(=O)OC(F)C(=O)OC(=O)CF
InChIInChI=1S/C7H4F2O5/c1-2-4(10)13-6(9)7(12)14-5(11)3-8/h1,6H,3H2
InChIKeyMXLHVEZZFUTPPG-UHFFFAOYSA-N
MW206.10 g/mol
LogP-0.50
Rot. Bonds3

About [1-fluoro-2-(2-fluoroacetyl)oxy-2-oxoethyl] prop-2-ynoate

[1-fluoro-2-(2-fluoroacetyl)oxy-2-oxoethyl] prop-2-ynoate (PubChem CID 175438120) has the molecular formula C7H4F2O5 and a molecular weight of 206.10 g/mol. Its IUPAC name is [1-fluoro-2-(2-fluoroacetyl)oxy-2-oxoethyl] prop-2-ynoate.

Molecular Properties

Compound Name[1-fluoro-2-(2-fluoroacetyl)oxy-2-oxoethyl] prop-2-ynoate
PubChem CID175438120
Molecular FormulaC7H4F2O5
Molecular Weight206.10 g/mol
Exact Mass206.00
IUPAC Name[1-fluoro-2-(2-fluoroacetyl)oxy-2-oxoethyl] prop-2-ynoate
SMILESC#CC(=O)OC(F)C(=O)OC(=O)CF
InChIInChI=1S/C7H4F2O5/c1-2-4(10)13-6(9)7(12)14-5(11)3-8/h1,6H,3H2
InChIKeyMXLHVEZZFUTPPG-UHFFFAOYSA-N
XLogP-0.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.10
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [1-fluoro-2-(2-fluoroacetyl)oxy-2-oxoethyl] prop-2-ynoate?
The IUPAC name of [1-fluoro-2-(2-fluoroacetyl)oxy-2-oxoethyl] prop-2-ynoate (CID 175438120) is [1-fluoro-2-(2-fluoroacetyl)oxy-2-oxoethyl] prop-2-ynoate.
What is the SMILES notation for [1-fluoro-2-(2-fluoroacetyl)oxy-2-oxoethyl] prop-2-ynoate?
The canonical SMILES for [1-fluoro-2-(2-fluoroacetyl)oxy-2-oxoethyl] prop-2-ynoate is C#CC(=O)OC(F)C(=O)OC(=O)CF.
What is the InChIKey of [1-fluoro-2-(2-fluoroacetyl)oxy-2-oxoethyl] prop-2-ynoate?
The InChIKey is MXLHVEZZFUTPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F2O5/c1-2-4(10)13-6(9)7(12)14-5(11)3-8/h1,6H,3H2.
What are the key properties of [1-fluoro-2-(2-fluoroacetyl)oxy-2-oxoethyl] prop-2-ynoate?
[1-fluoro-2-(2-fluoroacetyl)oxy-2-oxoethyl] prop-2-ynoate has a molecular weight of 206.10 g/mol, XLogP of -0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-fluoro-2-(2-fluoroacetyl)oxy-2-oxoethyl] prop-2-ynoate is sourced from PubChem (CID 175438120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).