2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide

C15H13F2N3O3 — CID 46655559

IUPAC2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])c1ccc(F)cc1F
InChIInChI=1S/C15H13F2N3O3/c16-10-5-6-11(12(17)9-10)15(21)19-8-7-18-13-3-1-2-4-14(13)20(22)23/h1-6,9,18H,7-8H2,(H,19,21)
InChIKeyKOPXNNQHMJUKDC-UHFFFAOYSA-N
MW321.28 g/mol
LogP2.71
Rot. Bonds6

About 2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide

2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide (PubChem CID 46655559) has the molecular formula C15H13F2N3O3 and a molecular weight of 321.28 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide
PubChem CID46655559
Molecular FormulaC15H13F2N3O3
Molecular Weight321.28 g/mol
Exact Mass321.09
IUPAC Name2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])c1ccc(F)cc1F
InChIInChI=1S/C15H13F2N3O3/c16-10-5-6-11(12(17)9-10)15(21)19-8-7-18-13-3-1-2-4-14(13)20(22)23/h1-6,9,18H,7-8H2,(H,19,21)
InChIKeyKOPXNNQHMJUKDC-UHFFFAOYSA-N
XLogP2.71
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 36937734
2,4-difluoro-N-(2-nitrophenyl)benzamide
CID 4779161
2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278201
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 26420522
2-fluoro-N-[3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 16963198
2-(2-fluorophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 40717592
2,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278181
3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278238
2,4-difluoro-N-(2-methyl-3-nitrophenyl)benzamide
CID 9398210
2-methyl-5-(methylsulfamoyl)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 55489558
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111902081
2-chloro-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
CID 2855208

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide (CID 46655559) is 2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide is O=C(NCCNc1ccccc1[N+](=O)[O-])c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide?
The InChIKey is KOPXNNQHMJUKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O3/c16-10-5-6-11(12(17)9-10)15(21)19-8-7-18-13-3-1-2-4-14(13)20(22)23/h1-6,9,18H,7-8H2,(H,19,21).
What are the key properties of 2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide?
2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide has a molecular weight of 321.28 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 46655559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).