[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate

C17H15F2N3O5 — CID 9203381

IUPAC[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1F)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15F2N3O5/c18-13-2-1-3-14(19)16(13)17(24)27-10-15(23)21-9-8-20-11-4-6-12(7-5-11)22(25)26/h1-7,20H,8-10H2,(H,21,23)
InChIKeyJOSSJAOBFUAHJS-UHFFFAOYSA-N
MW379.32 g/mol
LogP2.26
Rot. Bonds8

About [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate

[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate (PubChem CID 9203381) has the molecular formula C17H15F2N3O5 and a molecular weight of 379.32 g/mol. Its IUPAC name is [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
PubChem CID9203381
Molecular FormulaC17H15F2N3O5
Molecular Weight379.32 g/mol
Exact Mass379.10
IUPAC Name[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1F)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15F2N3O5/c18-13-2-1-3-14(19)16(13)17(24)27-10-15(23)21-9-8-20-11-4-6-12(7-5-11)22(25)26/h1-7,20H,8-10H2,(H,21,23)
InChIKeyJOSSJAOBFUAHJS-UHFFFAOYSA-N
XLogP2.26
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 9203070
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013925
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725827
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] adamantane-1-carboxylate
CID 9017889
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] (2R)-oxolane-2-carboxylate
CID 8808226
2-(2,4-dichlorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308338
2-(2-bromo-4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 8807870
N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride
CID 119407663
2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide
CID 5347228
2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 26446065
2,6-difluoro-N-(4-nitrophenyl)benzamide
CID 2841260
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203338

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate?
The IUPAC name of [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate (CID 9203381) is [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate?
The canonical SMILES for [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate is O=C(COC(=O)c1c(F)cccc1F)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate?
The InChIKey is JOSSJAOBFUAHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O5/c18-13-2-1-3-14(19)16(13)17(24)27-10-15(23)21-9-8-20-11-4-6-12(7-5-11)22(25)26/h1-7,20H,8-10H2,(H,21,23).
What are the key properties of [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate?
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate has a molecular weight of 379.32 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate is sourced from PubChem (CID 9203381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).