3-(3,3,3-trifluoroprop-1-en-2-yloxy)-3H-2-benzofuran-1-one

C11H7F3O3 — CID 159754527

IUPAC3-(3,3,3-trifluoroprop-1-en-2-yloxy)-3H-2-benzofuran-1-one
SMILESC=C(OC1OC(=O)c2ccccc21)C(F)(F)F
InChIInChI=1S/C11H7F3O3/c1-6(11(12,13)14)16-10-8-5-3-2-4-7(8)9(15)17-10/h2-5,10H,1H2
InChIKeyNEBVHLACKNLOOT-UHFFFAOYSA-N
MW244.17 g/mol
LogP2.95
Rot. Bonds2

About 3-(3,3,3-trifluoroprop-1-en-2-yloxy)-3H-2-benzofuran-1-one

3-(3,3,3-trifluoroprop-1-en-2-yloxy)-3H-2-benzofuran-1-one (PubChem CID 159754527) has the molecular formula C11H7F3O3 and a molecular weight of 244.17 g/mol. Its IUPAC name is 3-(3,3,3-trifluoroprop-1-en-2-yloxy)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(3,3,3-trifluoroprop-1-en-2-yloxy)-3H-2-benzofuran-1-one
PubChem CID159754527
Molecular FormulaC11H7F3O3
Molecular Weight244.17 g/mol
Exact Mass244.03
IUPAC Name3-(3,3,3-trifluoroprop-1-en-2-yloxy)-3H-2-benzofuran-1-one
SMILESC=C(OC1OC(=O)c2ccccc21)C(F)(F)F
InChIInChI=1S/C11H7F3O3/c1-6(11(12,13)14)16-10-8-5-3-2-4-7(8)9(15)17-10/h2-5,10H,1H2
InChIKeyNEBVHLACKNLOOT-UHFFFAOYSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(3-oxo-1H-2-benzofuran-1-yl) methyliodanuidylformate
CID 149298623
ethane;3-hydroperoxy-3H-2-benzofuran-1-one;propane
CID 142374192
3-(trifluoromethyl)-3H-2-benzofuran-1-one
CID 12546977
(3-oxo-1H-2-benzofuran-1-yl) heptanoate
CID 10753938
3-but-1-en-2-yl-3H-2-benzofuran-1-one
CID 57033471
3-(2-methylpropoxy)-3H-2-benzofuran-1-one
CID 11367744
(3S)-3-amino-3H-2-benzofuran-1-one
CID 163831945
3-fluoro-3H-2-benzofuran-1-one
CID 10197780
3-(4-methylphenoxy)-3H-2-benzofuran-1-one
CID 10538000
3-(2-chlorophenoxy)-3H-2-benzofuran-1-one
CID 10848954
3-[(1S,2S)-2-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclohexyl]oxy-3H-2-benzofuran-1-one
CID 155797132
[6-(3-acetyloxy-1-oxo-3H-2-benzofuran-5-carbonyl)-3-oxo-1H-2-benzofuran-1-yl] acetate
CID 23314202

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-trifluoroprop-1-en-2-yloxy)-3H-2-benzofuran-1-one?
The IUPAC name of 3-(3,3,3-trifluoroprop-1-en-2-yloxy)-3H-2-benzofuran-1-one (CID 159754527) is 3-(3,3,3-trifluoroprop-1-en-2-yloxy)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(3,3,3-trifluoroprop-1-en-2-yloxy)-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(3,3,3-trifluoroprop-1-en-2-yloxy)-3H-2-benzofuran-1-one is C=C(OC1OC(=O)c2ccccc21)C(F)(F)F.
What is the InChIKey of 3-(3,3,3-trifluoroprop-1-en-2-yloxy)-3H-2-benzofuran-1-one?
The InChIKey is NEBVHLACKNLOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O3/c1-6(11(12,13)14)16-10-8-5-3-2-4-7(8)9(15)17-10/h2-5,10H,1H2.
What are the key properties of 3-(3,3,3-trifluoroprop-1-en-2-yloxy)-3H-2-benzofuran-1-one?
3-(3,3,3-trifluoroprop-1-en-2-yloxy)-3H-2-benzofuran-1-one has a molecular weight of 244.17 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoroprop-1-en-2-yloxy)-3H-2-benzofuran-1-one is sourced from PubChem (CID 159754527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).