2-propoxy-3-(2,2,2-trifluoroethoxy)cyclobutan-1-one

C9H13F3O3 — CID 107942238

IUPAC2-propoxy-3-(2,2,2-trifluoroethoxy)cyclobutan-1-one
SMILESCCCOC1C(=O)CC1OCC(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-2-3-14-8-6(13)4-7(8)15-5-9(10,11)12/h7-8H,2-5H2,1H3
InChIKeyIMRSHHRWENWPLH-UHFFFAOYSA-N
MW226.19 g/mol
LogP1.70
Rot. Bonds5

About 2-propoxy-3-(2,2,2-trifluoroethoxy)cyclobutan-1-one

2-propoxy-3-(2,2,2-trifluoroethoxy)cyclobutan-1-one (PubChem CID 107942238) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is 2-propoxy-3-(2,2,2-trifluoroethoxy)cyclobutan-1-one.

Molecular Properties

Compound Name2-propoxy-3-(2,2,2-trifluoroethoxy)cyclobutan-1-one
PubChem CID107942238
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Name2-propoxy-3-(2,2,2-trifluoroethoxy)cyclobutan-1-one
SMILESCCCOC1C(=O)CC1OCC(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-2-3-14-8-6(13)4-7(8)15-5-9(10,11)12/h7-8H,2-5H2,1H3
InChIKeyIMRSHHRWENWPLH-UHFFFAOYSA-N
XLogP1.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propoxy-3-(2,2,2-trifluoroethoxy)cyclobutan-1-one?
The IUPAC name of 2-propoxy-3-(2,2,2-trifluoroethoxy)cyclobutan-1-one (CID 107942238) is 2-propoxy-3-(2,2,2-trifluoroethoxy)cyclobutan-1-one.
What is the SMILES notation for 2-propoxy-3-(2,2,2-trifluoroethoxy)cyclobutan-1-one?
The canonical SMILES for 2-propoxy-3-(2,2,2-trifluoroethoxy)cyclobutan-1-one is CCCOC1C(=O)CC1OCC(F)(F)F.
What is the InChIKey of 2-propoxy-3-(2,2,2-trifluoroethoxy)cyclobutan-1-one?
The InChIKey is IMRSHHRWENWPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3/c1-2-3-14-8-6(13)4-7(8)15-5-9(10,11)12/h7-8H,2-5H2,1H3.
What are the key properties of 2-propoxy-3-(2,2,2-trifluoroethoxy)cyclobutan-1-one?
2-propoxy-3-(2,2,2-trifluoroethoxy)cyclobutan-1-one has a molecular weight of 226.19 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxy-3-(2,2,2-trifluoroethoxy)cyclobutan-1-one is sourced from PubChem (CID 107942238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).