3-[4-(trifluoromethoxy)anilino]-3H-2-benzofuran-1-one

C15H10F3NO3 — CID 5024183

IUPAC3-[4-(trifluoromethoxy)anilino]-3H-2-benzofuran-1-one
SMILESO=C1OC(Nc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C15H10F3NO3/c16-15(17,18)22-10-7-5-9(6-8-10)19-13-11-3-1-2-4-12(11)14(20)21-13/h1-8,13,19H
InChIKeyQBUQBJFTVLGTKT-UHFFFAOYSA-N
MW309.24 g/mol
LogP3.87
Rot. Bonds3

About 3-[4-(trifluoromethoxy)anilino]-3H-2-benzofuran-1-one

3-[4-(trifluoromethoxy)anilino]-3H-2-benzofuran-1-one (PubChem CID 5024183) has the molecular formula C15H10F3NO3 and a molecular weight of 309.24 g/mol. Its IUPAC name is 3-[4-(trifluoromethoxy)anilino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[4-(trifluoromethoxy)anilino]-3H-2-benzofuran-1-one
PubChem CID5024183
Molecular FormulaC15H10F3NO3
Molecular Weight309.24 g/mol
Exact Mass309.06
IUPAC Name3-[4-(trifluoromethoxy)anilino]-3H-2-benzofuran-1-one
SMILESO=C1OC(Nc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C15H10F3NO3/c16-15(17,18)22-10-7-5-9(6-8-10)19-13-11-3-1-2-4-12(11)14(20)21-13/h1-8,13,19H
InChIKeyQBUQBJFTVLGTKT-UHFFFAOYSA-N
XLogP3.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethoxy)anilino]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[4-(trifluoromethoxy)anilino]-3H-2-benzofuran-1-one (CID 5024183) is 3-[4-(trifluoromethoxy)anilino]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[4-(trifluoromethoxy)anilino]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[4-(trifluoromethoxy)anilino]-3H-2-benzofuran-1-one is O=C1OC(Nc2ccc(OC(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of 3-[4-(trifluoromethoxy)anilino]-3H-2-benzofuran-1-one?
The InChIKey is QBUQBJFTVLGTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO3/c16-15(17,18)22-10-7-5-9(6-8-10)19-13-11-3-1-2-4-12(11)14(20)21-13/h1-8,13,19H.
What are the key properties of 3-[4-(trifluoromethoxy)anilino]-3H-2-benzofuran-1-one?
3-[4-(trifluoromethoxy)anilino]-3H-2-benzofuran-1-one has a molecular weight of 309.24 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethoxy)anilino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 5024183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).