2-benzofuran-1,3-dione;ethanamine;trifluoroborane

C10H11BF3NO3 — CID 159616392

IUPAC2-benzofuran-1,3-dione;ethanamine;trifluoroborane
SMILESCCN.FB(F)F.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C8H4O3.C2H7N.BF3/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-2-3;2-1(3)4/h1-4H;2-3H2,1H3;
InChIKeyMNIKAVJEZXOMDA-UHFFFAOYSA-N
MW261.01 g/mol
LogP1.84
Rot. Bonds

About 2-benzofuran-1,3-dione;ethanamine;trifluoroborane

2-benzofuran-1,3-dione;ethanamine;trifluoroborane (PubChem CID 159616392) has the molecular formula C10H11BF3NO3 and a molecular weight of 261.01 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;ethanamine;trifluoroborane.

Molecular Properties

Compound Name2-benzofuran-1,3-dione;ethanamine;trifluoroborane
PubChem CID159616392
Molecular FormulaC10H11BF3NO3
Molecular Weight261.01 g/mol
Exact Mass261.08
IUPAC Name2-benzofuran-1,3-dione;ethanamine;trifluoroborane
SMILESCCN.FB(F)F.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C8H4O3.C2H7N.BF3/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-2-3;2-1(3)4/h1-4H;2-3H2,1H3;
InChIKeyMNIKAVJEZXOMDA-UHFFFAOYSA-N
XLogP1.84
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.01
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;ethanamine;trifluoroborane?
The IUPAC name of 2-benzofuran-1,3-dione;ethanamine;trifluoroborane (CID 159616392) is 2-benzofuran-1,3-dione;ethanamine;trifluoroborane.
What is the SMILES notation for 2-benzofuran-1,3-dione;ethanamine;trifluoroborane?
The canonical SMILES for 2-benzofuran-1,3-dione;ethanamine;trifluoroborane is CCN.FB(F)F.O=C1OC(=O)c2ccccc21.
What is the InChIKey of 2-benzofuran-1,3-dione;ethanamine;trifluoroborane?
The InChIKey is MNIKAVJEZXOMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4O3.C2H7N.BF3/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-2-3;2-1(3)4/h1-4H;2-3H2,1H3;.
What are the key properties of 2-benzofuran-1,3-dione;ethanamine;trifluoroborane?
2-benzofuran-1,3-dione;ethanamine;trifluoroborane has a molecular weight of 261.01 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1,3-dione;ethanamine;trifluoroborane is sourced from PubChem (CID 159616392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).