methyl 4-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate

C16H14F2N2O3 — CID 26417367

IUPACmethyl 4-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)Nc2c(F)cccc2F)cc1
InChIInChI=1S/C16H14F2N2O3/c1-23-16(22)10-5-7-11(8-6-10)19-9-14(21)20-15-12(17)3-2-4-13(15)18/h2-8,19H,9H2,1H3,(H,20,21)
InChIKeyBCBHIBUFNAIKBW-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.80
Rot. Bonds5

About methyl 4-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate

methyl 4-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate (PubChem CID 26417367) has the molecular formula C16H14F2N2O3 and a molecular weight of 320.30 g/mol. Its IUPAC name is methyl 4-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate
PubChem CID26417367
Molecular FormulaC16H14F2N2O3
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Namemethyl 4-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)Nc2c(F)cccc2F)cc1
InChIInChI=1S/C16H14F2N2O3/c1-23-16(22)10-5-7-11(8-6-10)19-9-14(21)20-15-12(17)3-2-4-13(15)18/h2-8,19H,9H2,1H3,(H,20,21)
InChIKeyBCBHIBUFNAIKBW-UHFFFAOYSA-N
XLogP2.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]benzoate
CID 109010186
methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
CID 9083102
methyl 4-[[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 7636745
N-(2,6-difluorophenyl)-2-(4-fluoro-3-methylanilino)acetamide
CID 62808904
N-(2,6-difluorophenyl)-2-(3,4-dimethylanilino)acetamide
CID 39395142
methyl 4-chloro-3-[[2-(2,6-difluoroanilino)acetyl]amino]benzoate
CID 109010264
methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
CID 26506872
methyl 2-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 37471980
methyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate
CID 9082993
methyl 4-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 9083088
methyl 4-[[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 33159218
methyl 4-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]benzoate
CID 54816789

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate (CID 26417367) is methyl 4-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate is COC(=O)c1ccc(NCC(=O)Nc2c(F)cccc2F)cc1.
What is the InChIKey of methyl 4-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is BCBHIBUFNAIKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O3/c1-23-16(22)10-5-7-11(8-6-10)19-9-14(21)20-15-12(17)3-2-4-13(15)18/h2-8,19H,9H2,1H3,(H,20,21).
What are the key properties of methyl 4-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate?
methyl 4-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 320.30 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 26417367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).