[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

C16H13ClF3NO4 — CID 7419537

IUPAC[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)c(C)o1
InChIInChI=1S/C16H13ClF3NO4/c1-8-6-10(9(2)25-8)15(23)24-7-13(22)21-14-11(16(18,19)20)4-3-5-12(14)17/h3-6H,7H2,1-2H3,(H,21,22)
InChIKeyXEPILFCIJQJTHR-UHFFFAOYSA-N
MW375.73 g/mol
LogP4.36
Rot. Bonds4

About [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 7419537) has the molecular formula C16H13ClF3NO4 and a molecular weight of 375.73 g/mol. Its IUPAC name is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
PubChem CID7419537
Molecular FormulaC16H13ClF3NO4
Molecular Weight375.73 g/mol
Exact Mass375.05
IUPAC Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)c(C)o1
InChIInChI=1S/C16H13ClF3NO4/c1-8-6-10(9(2)25-8)15(23)24-7-13(22)21-14-11(16(18,19)20)4-3-5-12(14)17/h3-6H,7H2,1-2H3,(H,21,22)
InChIKeyXEPILFCIJQJTHR-UHFFFAOYSA-N
XLogP4.36
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.73
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (CID 7419537) is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)c(C)o1.
What is the InChIKey of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is XEPILFCIJQJTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO4/c1-8-6-10(9(2)25-8)15(23)24-7-13(22)21-14-11(16(18,19)20)4-3-5-12(14)17/h3-6H,7H2,1-2H3,(H,21,22).
What are the key properties of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 375.73 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 7419537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).