3-cyclobutyloxy-7-(trifluoromethyl)-3H-2-benzofuran-1-one

C13H11F3O3 — CID 169219625

IUPAC3-cyclobutyloxy-7-(trifluoromethyl)-3H-2-benzofuran-1-one
SMILESO=C1OC(OC2CCC2)c2cccc(C(F)(F)F)c21
InChIInChI=1S/C13H11F3O3/c14-13(15,16)9-6-2-5-8-10(9)11(17)19-12(8)18-7-3-1-4-7/h2,5-7,12H,1,3-4H2
InChIKeySWNWQVLGCXSSCK-UHFFFAOYSA-N
MW272.22 g/mol
LogP3.44
Rot. Bonds2

About 3-cyclobutyloxy-7-(trifluoromethyl)-3H-2-benzofuran-1-one

3-cyclobutyloxy-7-(trifluoromethyl)-3H-2-benzofuran-1-one (PubChem CID 169219625) has the molecular formula C13H11F3O3 and a molecular weight of 272.22 g/mol. Its IUPAC name is 3-cyclobutyloxy-7-(trifluoromethyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-cyclobutyloxy-7-(trifluoromethyl)-3H-2-benzofuran-1-one
PubChem CID169219625
Molecular FormulaC13H11F3O3
Molecular Weight272.22 g/mol
Exact Mass272.07
IUPAC Name3-cyclobutyloxy-7-(trifluoromethyl)-3H-2-benzofuran-1-one
SMILESO=C1OC(OC2CCC2)c2cccc(C(F)(F)F)c21
InChIInChI=1S/C13H11F3O3/c14-13(15,16)9-6-2-5-8-10(9)11(17)19-12(8)18-7-3-1-4-7/h2,5-7,12H,1,3-4H2
InChIKeySWNWQVLGCXSSCK-UHFFFAOYSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyloxy-7-(trifluoromethyl)-3H-2-benzofuran-1-one?
The IUPAC name of 3-cyclobutyloxy-7-(trifluoromethyl)-3H-2-benzofuran-1-one (CID 169219625) is 3-cyclobutyloxy-7-(trifluoromethyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-cyclobutyloxy-7-(trifluoromethyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 3-cyclobutyloxy-7-(trifluoromethyl)-3H-2-benzofuran-1-one is O=C1OC(OC2CCC2)c2cccc(C(F)(F)F)c21.
What is the InChIKey of 3-cyclobutyloxy-7-(trifluoromethyl)-3H-2-benzofuran-1-one?
The InChIKey is SWNWQVLGCXSSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O3/c14-13(15,16)9-6-2-5-8-10(9)11(17)19-12(8)18-7-3-1-4-7/h2,5-7,12H,1,3-4H2.
What are the key properties of 3-cyclobutyloxy-7-(trifluoromethyl)-3H-2-benzofuran-1-one?
3-cyclobutyloxy-7-(trifluoromethyl)-3H-2-benzofuran-1-one has a molecular weight of 272.22 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyloxy-7-(trifluoromethyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 169219625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).