[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

C20H16F3NO4 — CID 16506354

IUPAC[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)Nc2cccc(C(F)(F)F)c2)oc2ccccc12
InChIInChI=1S/C20H16F3NO4/c1-11-15-8-3-4-9-16(15)28-17(11)19(26)27-12(2)18(25)24-14-7-5-6-13(10-14)20(21,22)23/h3-10,12H,1-2H3,(H,24,25)
InChIKeyXNSRHCGEFCDGET-UHFFFAOYSA-N
MW391.35 g/mol
LogP4.94
Rot. Bonds4

About [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 16506354) has the molecular formula C20H16F3NO4 and a molecular weight of 391.35 g/mol. Its IUPAC name is [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID16506354
Molecular FormulaC20H16F3NO4
Molecular Weight391.35 g/mol
Exact Mass391.10
IUPAC Name[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)Nc2cccc(C(F)(F)F)c2)oc2ccccc12
InChIInChI=1S/C20H16F3NO4/c1-11-15-8-3-4-9-16(15)28-17(11)19(26)27-12(2)18(25)24-14-7-5-6-13(10-14)20(21,22)23/h3-10,12H,1-2H3,(H,24,25)
InChIKeyXNSRHCGEFCDGET-UHFFFAOYSA-N
XLogP4.94
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (CID 16506354) is [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OC(C)C(=O)Nc2cccc(C(F)(F)F)c2)oc2ccccc12.
What is the InChIKey of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is XNSRHCGEFCDGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO4/c1-11-15-8-3-4-9-16(15)28-17(11)19(26)27-12(2)18(25)24-14-7-5-6-13(10-14)20(21,22)23/h3-10,12H,1-2H3,(H,24,25).
What are the key properties of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 391.35 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 16506354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).