3-(3,3,3-trifluoro-2-hydroxypropyl)oxan-4-one

C8H11F3O3 — CID 106468652

IUPAC3-(3,3,3-trifluoro-2-hydroxypropyl)oxan-4-one
SMILESO=C1CCOCC1CC(O)C(F)(F)F
InChIInChI=1S/C8H11F3O3/c9-8(10,11)7(13)3-5-4-14-2-1-6(5)12/h5,7,13H,1-4H2
InChIKeyPHVGQNFMPQDHOO-UHFFFAOYSA-N
MW212.17 g/mol
LogP0.91
Rot. Bonds2

About 3-(3,3,3-trifluoro-2-hydroxypropyl)oxan-4-one

3-(3,3,3-trifluoro-2-hydroxypropyl)oxan-4-one (PubChem CID 106468652) has the molecular formula C8H11F3O3 and a molecular weight of 212.17 g/mol. Its IUPAC name is 3-(3,3,3-trifluoro-2-hydroxypropyl)oxan-4-one.

Molecular Properties

Compound Name3-(3,3,3-trifluoro-2-hydroxypropyl)oxan-4-one
PubChem CID106468652
Molecular FormulaC8H11F3O3
Molecular Weight212.17 g/mol
Exact Mass212.07
IUPAC Name3-(3,3,3-trifluoro-2-hydroxypropyl)oxan-4-one
SMILESO=C1CCOCC1CC(O)C(F)(F)F
InChIInChI=1S/C8H11F3O3/c9-8(10,11)7(13)3-5-4-14-2-1-6(5)12/h5,7,13H,1-4H2
InChIKeyPHVGQNFMPQDHOO-UHFFFAOYSA-N
XLogP0.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-trifluoro-2-hydroxypropyl)oxan-4-one?
The IUPAC name of 3-(3,3,3-trifluoro-2-hydroxypropyl)oxan-4-one (CID 106468652) is 3-(3,3,3-trifluoro-2-hydroxypropyl)oxan-4-one.
What is the SMILES notation for 3-(3,3,3-trifluoro-2-hydroxypropyl)oxan-4-one?
The canonical SMILES for 3-(3,3,3-trifluoro-2-hydroxypropyl)oxan-4-one is O=C1CCOCC1CC(O)C(F)(F)F.
What is the InChIKey of 3-(3,3,3-trifluoro-2-hydroxypropyl)oxan-4-one?
The InChIKey is PHVGQNFMPQDHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3/c9-8(10,11)7(13)3-5-4-14-2-1-6(5)12/h5,7,13H,1-4H2.
What are the key properties of 3-(3,3,3-trifluoro-2-hydroxypropyl)oxan-4-one?
3-(3,3,3-trifluoro-2-hydroxypropyl)oxan-4-one has a molecular weight of 212.17 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoro-2-hydroxypropyl)oxan-4-one is sourced from PubChem (CID 106468652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).