methyl 4-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]benzoate

C16H13F3N2O3 — CID 109010186

IUPACmethyl 4-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C16H13F3N2O3/c1-24-16(23)9-2-4-10(5-3-9)20-8-13(22)21-12-7-6-11(17)14(18)15(12)19/h2-7,20H,8H2,1H3,(H,21,22)
InChIKeyFZKOYYJFALDCOA-UHFFFAOYSA-N
MW338.29 g/mol
LogP2.94
Rot. Bonds5

About methyl 4-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]benzoate

methyl 4-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]benzoate (PubChem CID 109010186) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is methyl 4-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]benzoate
PubChem CID109010186
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Namemethyl 4-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C16H13F3N2O3/c1-24-16(23)9-2-4-10(5-3-9)20-8-13(22)21-12-7-6-11(17)14(18)15(12)19/h2-7,20H,8H2,1H3,(H,21,22)
InChIKeyFZKOYYJFALDCOA-UHFFFAOYSA-N
XLogP2.94
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyanilino)-N-(2,3,4-trifluorophenyl)acetamide
CID 39447577
methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
CID 9083102
ethyl 4-[[2-(2,3,4-trifluoroanilino)acetyl]amino]benzoate
CID 30717065
methyl 4-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 26417367
methyl 4-[[2-(2,5-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 9083030
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-[4-(trifluoromethyl)anilino]acetamide
CID 46633419
methyl 4-[[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 7636745
2-(3,4-dichloroanilino)-N-(2,3,4-trifluorophenyl)acetamide
CID 109011156
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
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 4-ethylbenzoate
CID 7364824
N-(4-acetylphenyl)-N'-(2,3,4-trifluorophenyl)propanediamide
CID 108956222

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]benzoate (CID 109010186) is methyl 4-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]benzoate is COC(=O)c1ccc(NCC(=O)Nc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of methyl 4-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]benzoate?
The InChIKey is FZKOYYJFALDCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-24-16(23)9-2-4-10(5-3-9)20-8-13(22)21-12-7-6-11(17)14(18)15(12)19/h2-7,20H,8H2,1H3,(H,21,22).
What are the key properties of methyl 4-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]benzoate?
methyl 4-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]benzoate has a molecular weight of 338.29 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]benzoate is sourced from PubChem (CID 109010186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).