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

C16H14F2N2O3 — CID 37471980

IUPACmethyl 2-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C16H14F2N2O3/c1-23-16(22)10-5-2-3-8-13(10)19-9-14(21)20-15-11(17)6-4-7-12(15)18/h2-8,19H,9H2,1H3,(H,20,21)
InChIKeyLYKOBPSHXUXHFI-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.80
Rot. Bonds5

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

methyl 2-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate (PubChem CID 37471980) has the molecular formula C16H14F2N2O3 and a molecular weight of 320.30 g/mol. Its IUPAC name is methyl 2-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate
PubChem CID37471980
Molecular FormulaC16H14F2N2O3
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Namemethyl 2-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C16H14F2N2O3/c1-23-16(22)10-5-2-3-8-13(10)19-9-14(21)20-15-11(17)6-4-7-12(15)18/h2-8,19H,9H2,1H3,(H,20,21)
InChIKeyLYKOBPSHXUXHFI-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 2-[[2-(2,6-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 109010077
methyl 2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 37472105
methyl 2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 37471968
methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]benzoate
CID 37472062
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102
methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 37471922
methyl 4-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 26417367
ethyl 2-[[2-(2-fluoroanilino)acetyl]amino]benzoate
CID 18929196
2-(2,6-difluoroanilino)-N-(2-methylphenyl)acetamide
CID 28879023
methyl 2-[[2-(2,5-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 55434529
methyl 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 37472030
2-(4-chloro-2,5-dimethoxyanilino)-N-(2,6-difluorophenyl)acetamide
CID 31054802

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate (CID 37471980) is methyl 2-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate is COC(=O)c1ccccc1NCC(=O)Nc1c(F)cccc1F.
What is the InChIKey of methyl 2-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is LYKOBPSHXUXHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O3/c1-23-16(22)10-5-2-3-8-13(10)19-9-14(21)20-15-11(17)6-4-7-12(15)18/h2-8,19H,9H2,1H3,(H,20,21).
What are the key properties of methyl 2-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate?
methyl 2-[[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 2-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 37471980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).