6-[2-(2,2,2-trifluoroethoxy)ethoxy]-1-benzofuran-3-one

C12H11F3O4 — CID 63097111

IUPAC6-[2-(2,2,2-trifluoroethoxy)ethoxy]-1-benzofuran-3-one
SMILESO=C1COc2cc(OCCOCC(F)(F)F)ccc21
InChIInChI=1S/C12H11F3O4/c13-12(14,15)7-17-3-4-18-8-1-2-9-10(16)6-19-11(9)5-8/h1-2,5H,3-4,6-7H2
InChIKeySYORIZQKPWLPRS-UHFFFAOYSA-N
MW276.21 g/mol
LogP2.22
Rot. Bonds5

About 6-[2-(2,2,2-trifluoroethoxy)ethoxy]-1-benzofuran-3-one

6-[2-(2,2,2-trifluoroethoxy)ethoxy]-1-benzofuran-3-one (PubChem CID 63097111) has the molecular formula C12H11F3O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is 6-[2-(2,2,2-trifluoroethoxy)ethoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name6-[2-(2,2,2-trifluoroethoxy)ethoxy]-1-benzofuran-3-one
PubChem CID63097111
Molecular FormulaC12H11F3O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Name6-[2-(2,2,2-trifluoroethoxy)ethoxy]-1-benzofuran-3-one
SMILESO=C1COc2cc(OCCOCC(F)(F)F)ccc21
InChIInChI=1S/C12H11F3O4/c13-12(14,15)7-17-3-4-18-8-1-2-9-10(16)6-19-11(9)5-8/h1-2,5H,3-4,6-7H2
InChIKeySYORIZQKPWLPRS-UHFFFAOYSA-N
XLogP2.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2-propoxyethoxy)-1-benzofuran-3-one
CID 106452922
6-(3,3-dimethylbutoxy)-1-benzofuran-3-one
CID 55025234
3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoic acid
CID 16776711
6-pent-3-ynoxy-1-benzofuran-3-one
CID 104807818
6-(5-oxohexoxy)-1-benzofuran-3-one
CID 62033271
6-[2-(1,3-dioxan-2-yl)ethoxy]-1-benzofuran-3-one
CID 66474358
2-[(3-oxo-1-benzofuran-6-yl)oxy]acetamide
CID 60772542
ethyl 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoate
CID 43516984
6-methoxy-1-benzofuran-3-one
CID 585368
N-[6-(2,2,2-trifluoroethoxy)-1-benzofuran-3-ylidene]hydroxylamine
CID 76985114
N-ethyl-3-[(3-oxo-1-benzofuran-6-yl)oxy]propanamide
CID 63094835
6-[(4-ethylphenyl)methoxy]-1-benzofuran-3-one
CID 63097467

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,2,2-trifluoroethoxy)ethoxy]-1-benzofuran-3-one?
The IUPAC name of 6-[2-(2,2,2-trifluoroethoxy)ethoxy]-1-benzofuran-3-one (CID 63097111) is 6-[2-(2,2,2-trifluoroethoxy)ethoxy]-1-benzofuran-3-one.
What is the SMILES notation for 6-[2-(2,2,2-trifluoroethoxy)ethoxy]-1-benzofuran-3-one?
The canonical SMILES for 6-[2-(2,2,2-trifluoroethoxy)ethoxy]-1-benzofuran-3-one is O=C1COc2cc(OCCOCC(F)(F)F)ccc21.
What is the InChIKey of 6-[2-(2,2,2-trifluoroethoxy)ethoxy]-1-benzofuran-3-one?
The InChIKey is SYORIZQKPWLPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4/c13-12(14,15)7-17-3-4-18-8-1-2-9-10(16)6-19-11(9)5-8/h1-2,5H,3-4,6-7H2.
What are the key properties of 6-[2-(2,2,2-trifluoroethoxy)ethoxy]-1-benzofuran-3-one?
6-[2-(2,2,2-trifluoroethoxy)ethoxy]-1-benzofuran-3-one has a molecular weight of 276.21 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,2,2-trifluoroethoxy)ethoxy]-1-benzofuran-3-one is sourced from PubChem (CID 63097111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).