2-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide

C16H12F3N3O4 — CID 7677590

IUPAC2-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
SMILESCc1c(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H12F3N3O4/c1-8-9(3-2-4-12(8)22(25)26)16(24)20-7-13(23)21-11-6-5-10(17)14(18)15(11)19/h2-6H,7H2,1H3,(H,20,24)(H,21,23)
InChIKeyMSERUZDLLRFXGR-UHFFFAOYSA-N
MW367.28 g/mol
LogP2.69
Rot. Bonds5

About 2-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide

2-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide (PubChem CID 7677590) has the molecular formula C16H12F3N3O4 and a molecular weight of 367.28 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
PubChem CID7677590
Molecular FormulaC16H12F3N3O4
Molecular Weight367.28 g/mol
Exact Mass367.08
IUPAC Name2-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
SMILESCc1c(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H12F3N3O4/c1-8-9(3-2-4-12(8)22(25)26)16(24)20-7-13(23)21-11-6-5-10(17)14(18)15(11)19/h2-6H,7H2,1H3,(H,20,24)(H,21,23)
InChIKeyMSERUZDLLRFXGR-UHFFFAOYSA-N
XLogP2.69
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-methyl-3-nitrobenzoate
CID 2403003
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-methyl-3-nitrobenzamide
CID 4785770
N-[2-(ethylamino)-2-oxoethyl]-2-methyl-3-nitrobenzamide
CID 18145715
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382319
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-(2-fluorophenyl)-2-methyl-3-nitrobenzamide
CID 710979
2-(4-nitrophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]acetamide
CID 51146120
2-ethylsulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
CID 18168717
2-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 51143517
N-(5-amino-2-fluorophenyl)-2-methyl-3-nitrobenzamide
CID 43600155
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-methyl-3-nitrobenzamide
CID 111451536
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7794851

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide?
The IUPAC name of 2-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide (CID 7677590) is 2-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide is Cc1c(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide?
The InChIKey is MSERUZDLLRFXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4/c1-8-9(3-2-4-12(8)22(25)26)16(24)20-7-13(23)21-11-6-5-10(17)14(18)15(11)19/h2-6H,7H2,1H3,(H,20,24)(H,21,23).
What are the key properties of 2-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide?
2-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide has a molecular weight of 367.28 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide is sourced from PubChem (CID 7677590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).