3-fluorobut-1-ynyl formate

C5H5FO2 — CID 173135352

IUPAC3-fluorobut-1-ynyl formate
SMILESCC(F)C#COC=O
InChIInChI=1S/C5H5FO2/c1-5(6)2-3-8-4-7/h4-5H,1H3
InChIKeyWFGVXYRYLQLZJJ-UHFFFAOYSA-N
MW116.09 g/mol
LogP0.48
Rot. Bonds1

About 3-fluorobut-1-ynyl formate

3-fluorobut-1-ynyl formate (PubChem CID 173135352) has the molecular formula C5H5FO2 and a molecular weight of 116.09 g/mol. Its IUPAC name is 3-fluorobut-1-ynyl formate.

Molecular Properties

Compound Name3-fluorobut-1-ynyl formate
PubChem CID173135352
Molecular FormulaC5H5FO2
Molecular Weight116.09 g/mol
Exact Mass116.03
IUPAC Name3-fluorobut-1-ynyl formate
SMILESCC(F)C#COC=O
InChIInChI=1S/C5H5FO2/c1-5(6)2-3-8-4-7/h4-5H,1H3
InChIKeyWFGVXYRYLQLZJJ-UHFFFAOYSA-N
XLogP0.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.09
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluorobut-1-ynyl formate?
The IUPAC name of 3-fluorobut-1-ynyl formate (CID 173135352) is 3-fluorobut-1-ynyl formate.
What is the SMILES notation for 3-fluorobut-1-ynyl formate?
The canonical SMILES for 3-fluorobut-1-ynyl formate is CC(F)C#COC=O.
What is the InChIKey of 3-fluorobut-1-ynyl formate?
The InChIKey is WFGVXYRYLQLZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5FO2/c1-5(6)2-3-8-4-7/h4-5H,1H3.
What are the key properties of 3-fluorobut-1-ynyl formate?
3-fluorobut-1-ynyl formate has a molecular weight of 116.09 g/mol, XLogP of 0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorobut-1-ynyl formate is sourced from PubChem (CID 173135352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).