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

C17H15F3N2O3 — CID 30717065

IUPACethyl 4-[[2-(2,3,4-trifluoroanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CNc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C17H15F3N2O3/c1-2-25-17(24)10-3-5-11(6-4-10)22-14(23)9-21-13-8-7-12(18)15(19)16(13)20/h3-8,21H,2,9H2,1H3,(H,22,23)
InChIKeyIYZSMSSEUAGUSY-UHFFFAOYSA-N
MW352.31 g/mol
LogP3.33
Rot. Bonds6

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

ethyl 4-[[2-(2,3,4-trifluoroanilino)acetyl]amino]benzoate (PubChem CID 30717065) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is ethyl 4-[[2-(2,3,4-trifluoroanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2,3,4-trifluoroanilino)acetyl]amino]benzoate
PubChem CID30717065
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Nameethyl 4-[[2-(2,3,4-trifluoroanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CNc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C17H15F3N2O3/c1-2-25-17(24)10-3-5-11(6-4-10)22-14(23)9-21-13-8-7-12(18)15(19)16(13)20/h3-8,21H,2,9H2,1H3,(H,22,23)
InChIKeyIYZSMSSEUAGUSY-UHFFFAOYSA-N
XLogP3.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.33
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

methyl 4-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]benzoate
CID 109010186
ethyl 4-[[2-(3,5-dichloroanilino)acetyl]amino]benzoate
CID 109011040
ethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate
CID 109010353
ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358
ethyl 4-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 113000796
methyl 3-[[2-(4-ethylanilino)-2-oxoethyl]amino]-4-fluorobenzoate
CID 31418743
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
ethyl 4-[[2-(3-acetamidoanilino)acetyl]amino]benzoate
CID 109009936
[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
2-(4-methoxyanilino)-N-(2,3,4-trifluorophenyl)acetamide
CID 39447577
N-methyl-2-(2,3,4-trifluoroanilino)acetamide
CID 28574383

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2,3,4-trifluoroanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(2,3,4-trifluoroanilino)acetyl]amino]benzoate (CID 30717065) is ethyl 4-[[2-(2,3,4-trifluoroanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2,3,4-trifluoroanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2,3,4-trifluoroanilino)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CNc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of ethyl 4-[[2-(2,3,4-trifluoroanilino)acetyl]amino]benzoate?
The InChIKey is IYZSMSSEUAGUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3/c1-2-25-17(24)10-3-5-11(6-4-10)22-14(23)9-21-13-8-7-12(18)15(19)16(13)20/h3-8,21H,2,9H2,1H3,(H,22,23).
What are the key properties of ethyl 4-[[2-(2,3,4-trifluoroanilino)acetyl]amino]benzoate?
ethyl 4-[[2-(2,3,4-trifluoroanilino)acetyl]amino]benzoate has a molecular weight of 352.31 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2,3,4-trifluoroanilino)acetyl]amino]benzoate is sourced from PubChem (CID 30717065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).