1-(oxolan-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone

C9H13F3O3 — CID 104752137

IUPAC1-(oxolan-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone
SMILESCC(OCC(=O)C1CCOC1)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-6(9(10,11)12)15-5-8(13)7-2-3-14-4-7/h6-7H,2-5H2,1H3
InChIKeyRIDZQXDGVQARSF-UHFFFAOYSA-N
MW226.19 g/mol
LogP1.56
Rot. Bonds4

About 1-(oxolan-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone

1-(oxolan-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone (PubChem CID 104752137) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is 1-(oxolan-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone.

Molecular Properties

Compound Name1-(oxolan-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone
PubChem CID104752137
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Name1-(oxolan-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone
SMILESCC(OCC(=O)C1CCOC1)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-6(9(10,11)12)15-5-8(13)7-2-3-14-4-7/h6-7H,2-5H2,1H3
InChIKeyRIDZQXDGVQARSF-UHFFFAOYSA-N
XLogP1.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone?
The IUPAC name of 1-(oxolan-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone (CID 104752137) is 1-(oxolan-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone.
What is the SMILES notation for 1-(oxolan-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone?
The canonical SMILES for 1-(oxolan-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone is CC(OCC(=O)C1CCOC1)C(F)(F)F.
What is the InChIKey of 1-(oxolan-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone?
The InChIKey is RIDZQXDGVQARSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3/c1-6(9(10,11)12)15-5-8(13)7-2-3-14-4-7/h6-7H,2-5H2,1H3.
What are the key properties of 1-(oxolan-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone?
1-(oxolan-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone has a molecular weight of 226.19 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone is sourced from PubChem (CID 104752137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).