[2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate

C16H13F2NO3 — CID 2555000

IUPAC[2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C16H13F2NO3/c1-10-2-5-12(6-3-10)19-15(20)9-22-16(21)13-7-4-11(17)8-14(13)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyKQLFSXHBPKVYKI-UHFFFAOYSA-N
MW305.28 g/mol
LogP3.07
Rot. Bonds4

About [2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate

[2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 2555000) has the molecular formula C16H13F2NO3 and a molecular weight of 305.28 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID2555000
Molecular FormulaC16H13F2NO3
Molecular Weight305.28 g/mol
Exact Mass305.09
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C16H13F2NO3/c1-10-2-5-12(6-3-10)19-15(20)9-22-16(21)13-7-4-11(17)8-14(13)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyKQLFSXHBPKVYKI-UHFFFAOYSA-N
XLogP3.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349892
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2349809
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555202
[2-oxo-2-(4-phenoxyanilino)ethyl] 2,4-difluorobenzoate
CID 7951628
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7604295
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2382796
[2-(4-fluoroanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate
CID 126208095
[2-(4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 2715251
[2-(2,6-difluoroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555034
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763930
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387809
[2-(4-ethylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7887494

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate (CID 2555000) is [2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(F)cc2F)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is KQLFSXHBPKVYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO3/c1-10-2-5-12(6-3-10)19-15(20)9-22-16(21)13-7-4-11(17)8-14(13)18/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate?
[2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate has a molecular weight of 305.28 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 2555000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).