3-(3-fluoro-2-hydroxypropyl)oxan-4-one

C8H13FO3 — CID 131071269

IUPAC3-(3-fluoro-2-hydroxypropyl)oxan-4-one
SMILESO=C1CCOCC1CC(O)CF
InChIInChI=1S/C8H13FO3/c9-4-7(10)3-6-5-12-2-1-8(6)11/h6-7,10H,1-5H2
InChIKeyXEEHMICRHHQVIW-UHFFFAOYSA-N
MW176.19 g/mol
LogP0.31
Rot. Bonds3

About 3-(3-fluoro-2-hydroxypropyl)oxan-4-one

3-(3-fluoro-2-hydroxypropyl)oxan-4-one (PubChem CID 131071269) has the molecular formula C8H13FO3 and a molecular weight of 176.19 g/mol. Its IUPAC name is 3-(3-fluoro-2-hydroxypropyl)oxan-4-one.

Molecular Properties

Compound Name3-(3-fluoro-2-hydroxypropyl)oxan-4-one
PubChem CID131071269
Molecular FormulaC8H13FO3
Molecular Weight176.19 g/mol
Exact Mass176.08
IUPAC Name3-(3-fluoro-2-hydroxypropyl)oxan-4-one
SMILESO=C1CCOCC1CC(O)CF
InChIInChI=1S/C8H13FO3/c9-4-7(10)3-6-5-12-2-1-8(6)11/h6-7,10H,1-5H2
InChIKeyXEEHMICRHHQVIW-UHFFFAOYSA-N
XLogP0.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-hydroxypropyl)oxan-4-one?
The IUPAC name of 3-(3-fluoro-2-hydroxypropyl)oxan-4-one (CID 131071269) is 3-(3-fluoro-2-hydroxypropyl)oxan-4-one.
What is the SMILES notation for 3-(3-fluoro-2-hydroxypropyl)oxan-4-one?
The canonical SMILES for 3-(3-fluoro-2-hydroxypropyl)oxan-4-one is O=C1CCOCC1CC(O)CF.
What is the InChIKey of 3-(3-fluoro-2-hydroxypropyl)oxan-4-one?
The InChIKey is XEEHMICRHHQVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO3/c9-4-7(10)3-6-5-12-2-1-8(6)11/h6-7,10H,1-5H2.
What are the key properties of 3-(3-fluoro-2-hydroxypropyl)oxan-4-one?
3-(3-fluoro-2-hydroxypropyl)oxan-4-one has a molecular weight of 176.19 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-hydroxypropyl)oxan-4-one is sourced from PubChem (CID 131071269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).