4,5,6-trifluoro-3H-2-benzofuran-1-one

C8H3F3O2 — CID 66819651

IUPAC4,5,6-trifluoro-3H-2-benzofuran-1-one
SMILESO=C1OCc2c1cc(F)c(F)c2F
InChIInChI=1S/C8H3F3O2/c9-5-1-3-4(2-13-8(3)12)6(10)7(5)11/h1H,2H2
InChIKeyMSAYWHXQYUYOEI-UHFFFAOYSA-N
MW188.10 g/mol
LogP1.77
Rot. Bonds

About 4,5,6-trifluoro-3H-2-benzofuran-1-one

4,5,6-trifluoro-3H-2-benzofuran-1-one (PubChem CID 66819651) has the molecular formula C8H3F3O2 and a molecular weight of 188.10 g/mol. Its IUPAC name is 4,5,6-trifluoro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4,5,6-trifluoro-3H-2-benzofuran-1-one
PubChem CID66819651
Molecular FormulaC8H3F3O2
Molecular Weight188.10 g/mol
Exact Mass188.01
IUPAC Name4,5,6-trifluoro-3H-2-benzofuran-1-one
SMILESO=C1OCc2c1cc(F)c(F)c2F
InChIInChI=1S/C8H3F3O2/c9-5-1-3-4(2-13-8(3)12)6(10)7(5)11/h1H,2H2
InChIKeyMSAYWHXQYUYOEI-UHFFFAOYSA-N
XLogP1.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.10
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trifluoro-3H-2-benzofuran-1-one?
The IUPAC name of 4,5,6-trifluoro-3H-2-benzofuran-1-one (CID 66819651) is 4,5,6-trifluoro-3H-2-benzofuran-1-one.
What is the SMILES notation for 4,5,6-trifluoro-3H-2-benzofuran-1-one?
The canonical SMILES for 4,5,6-trifluoro-3H-2-benzofuran-1-one is O=C1OCc2c1cc(F)c(F)c2F.
What is the InChIKey of 4,5,6-trifluoro-3H-2-benzofuran-1-one?
The InChIKey is MSAYWHXQYUYOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3O2/c9-5-1-3-4(2-13-8(3)12)6(10)7(5)11/h1H,2H2.
What are the key properties of 4,5,6-trifluoro-3H-2-benzofuran-1-one?
4,5,6-trifluoro-3H-2-benzofuran-1-one has a molecular weight of 188.10 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trifluoro-3H-2-benzofuran-1-one is sourced from PubChem (CID 66819651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).