[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate

C17H15F2NO3 — CID 2349892

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2ccc(F)cc2F)c1
InChIInChI=1S/C17H15F2NO3/c1-10-5-11(2)7-13(6-10)20-16(21)9-23-17(22)14-4-3-12(18)8-15(14)19/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyGBJXLNKXCOVYHW-UHFFFAOYSA-N
MW319.31 g/mol
LogP3.38
Rot. Bonds4

About [2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate

[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 2349892) has the molecular formula C17H15F2NO3 and a molecular weight of 319.31 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID2349892
Molecular FormulaC17H15F2NO3
Molecular Weight319.31 g/mol
Exact Mass319.10
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2ccc(F)cc2F)c1
InChIInChI=1S/C17H15F2NO3/c1-10-5-11(2)7-13(6-10)20-16(21)9-23-17(22)14-4-3-12(18)8-15(14)19/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyGBJXLNKXCOVYHW-UHFFFAOYSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555000
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387809
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2382796
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555202
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763930
[2-(3-methylanilino)-2-oxoethyl] 2,5-difluorobenzoate
CID 46924997
[2-(2,6-difluoroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555034
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7604295
[2-oxo-2-(4-phenoxyanilino)ethyl] 2,4-difluorobenzoate
CID 7951628
[2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387784
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2349809
2-O-[2-(3,5-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505497

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate (CID 2349892) is [2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate is Cc1cc(C)cc(NC(=O)COC(=O)c2ccc(F)cc2F)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is GBJXLNKXCOVYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO3/c1-10-5-11(2)7-13(6-10)20-16(21)9-23-17(22)14-4-3-12(18)8-15(14)19/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate has a molecular weight of 319.31 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 2349892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).