oxan-4-yl 2-fluoropropanoate

C8H13FO3 — CID 118531099

IUPACoxan-4-yl 2-fluoropropanoate
SMILESCC(F)C(=O)OC1CCOCC1
InChIInChI=1S/C8H13FO3/c1-6(9)8(10)12-7-2-4-11-5-3-7/h6-7H,2-5H2,1H3
InChIKeyNZURQZQPFSRBME-UHFFFAOYSA-N
MW176.19 g/mol
LogP1.07
Rot. Bonds2

About oxan-4-yl 2-fluoropropanoate

oxan-4-yl 2-fluoropropanoate (PubChem CID 118531099) has the molecular formula C8H13FO3 and a molecular weight of 176.19 g/mol. Its IUPAC name is oxan-4-yl 2-fluoropropanoate.

Molecular Properties

Compound Nameoxan-4-yl 2-fluoropropanoate
PubChem CID118531099
Molecular FormulaC8H13FO3
Molecular Weight176.19 g/mol
Exact Mass176.08
IUPAC Nameoxan-4-yl 2-fluoropropanoate
SMILESCC(F)C(=O)OC1CCOCC1
InChIInChI=1S/C8H13FO3/c1-6(9)8(10)12-7-2-4-11-5-3-7/h6-7H,2-5H2,1H3
InChIKeyNZURQZQPFSRBME-UHFFFAOYSA-N
XLogP1.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 2-fluoropropanoate?
The IUPAC name of oxan-4-yl 2-fluoropropanoate (CID 118531099) is oxan-4-yl 2-fluoropropanoate.
What is the SMILES notation for oxan-4-yl 2-fluoropropanoate?
The canonical SMILES for oxan-4-yl 2-fluoropropanoate is CC(F)C(=O)OC1CCOCC1.
What is the InChIKey of oxan-4-yl 2-fluoropropanoate?
The InChIKey is NZURQZQPFSRBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO3/c1-6(9)8(10)12-7-2-4-11-5-3-7/h6-7H,2-5H2,1H3.
What are the key properties of oxan-4-yl 2-fluoropropanoate?
oxan-4-yl 2-fluoropropanoate has a molecular weight of 176.19 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 2-fluoropropanoate is sourced from PubChem (CID 118531099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).