but-3-yn-2-yl carbonofluoridate

C5H5FO2 — CID 126746139

IUPACbut-3-yn-2-yl carbonofluoridate
SMILESC#CC(C)OC(=O)F
InChIInChI=1S/C5H5FO2/c1-3-4(2)8-5(6)7/h1,4H,2H3
InChIKeyZKEFAXICNJXELG-UHFFFAOYSA-N
MW116.09 g/mol
LogP1.11
Rot. Bonds1

About but-3-yn-2-yl carbonofluoridate

but-3-yn-2-yl carbonofluoridate (PubChem CID 126746139) has the molecular formula C5H5FO2 and a molecular weight of 116.09 g/mol. Its IUPAC name is but-3-yn-2-yl carbonofluoridate.

Molecular Properties

Compound Namebut-3-yn-2-yl carbonofluoridate
PubChem CID126746139
Molecular FormulaC5H5FO2
Molecular Weight116.09 g/mol
Exact Mass116.03
IUPAC Namebut-3-yn-2-yl carbonofluoridate
SMILESC#CC(C)OC(=O)F
InChIInChI=1S/C5H5FO2/c1-3-4(2)8-5(6)7/h1,4H,2H3
InChIKeyZKEFAXICNJXELG-UHFFFAOYSA-N
XLogP1.11
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 ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-yn-2-yl carbonofluoridate?
The IUPAC name of but-3-yn-2-yl carbonofluoridate (CID 126746139) is but-3-yn-2-yl carbonofluoridate.
What is the SMILES notation for but-3-yn-2-yl carbonofluoridate?
The canonical SMILES for but-3-yn-2-yl carbonofluoridate is C#CC(C)OC(=O)F.
What is the InChIKey of but-3-yn-2-yl carbonofluoridate?
The InChIKey is ZKEFAXICNJXELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5FO2/c1-3-4(2)8-5(6)7/h1,4H,2H3.
What are the key properties of but-3-yn-2-yl carbonofluoridate?
but-3-yn-2-yl carbonofluoridate has a molecular weight of 116.09 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-2-yl carbonofluoridate is sourced from PubChem (CID 126746139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).