3,5-dinitro-N-(2,3,4-trifluorophenyl)benzamide

C13H6F3N3O5 — CID 9095279

IUPAC3,5-dinitro-N-(2,3,4-trifluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)c(F)c1F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H6F3N3O5/c14-9-1-2-10(12(16)11(9)15)17-13(20)6-3-7(18(21)22)5-8(4-6)19(23)24/h1-5H,(H,17,20)
InChIKeyBHDXAGRHXVRHKL-UHFFFAOYSA-N
MW341.20 g/mol
LogP3.17
Rot. Bonds4

About 3,5-dinitro-N-(2,3,4-trifluorophenyl)benzamide

3,5-dinitro-N-(2,3,4-trifluorophenyl)benzamide (PubChem CID 9095279) has the molecular formula C13H6F3N3O5 and a molecular weight of 341.20 g/mol. Its IUPAC name is 3,5-dinitro-N-(2,3,4-trifluorophenyl)benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-(2,3,4-trifluorophenyl)benzamide
PubChem CID9095279
Molecular FormulaC13H6F3N3O5
Molecular Weight341.20 g/mol
Exact Mass341.03
IUPAC Name3,5-dinitro-N-(2,3,4-trifluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)c(F)c1F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H6F3N3O5/c14-9-1-2-10(12(16)11(9)15)17-13(20)6-3-7(18(21)22)5-8(4-6)19(23)24/h1-5H,(H,17,20)
InChIKeyBHDXAGRHXVRHKL-UHFFFAOYSA-N
XLogP3.17
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(4-bromo-2-fluorophenyl)-3,5-dinitrobenzamide
CID 4159361
1-N,3-N-bis(2-fluorophenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 2873591
2-methyl-5-nitro-N-(2,3,4-trifluorophenyl)benzamide
CID 60594295
4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide
CID 7958703
2,3,4-trifluoro-5-nitro-N-(2,3,4-trifluorophenyl)benzamide
CID 110317109
N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide
CID 3882039
N-(4-chloro-2-fluorophenyl)-4-nitrobenzamide
CID 4173118
ethyl 3-[(2,5-difluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26360798
2-(3-nitroanilino)-N-(2,3,4-trifluorophenyl)acetamide
CID 9345460
5-nitro-2-phenoxy-N-(2,3,4-trifluorophenyl)benzamide
CID 55752798
5-chloro-4-nitro-N-(2,3,4-trifluorophenyl)thiophene-2-carboxamide
CID 84576319
2-(4-nitrophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]acetamide
CID 51146120

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-(2,3,4-trifluorophenyl)benzamide?
The IUPAC name of 3,5-dinitro-N-(2,3,4-trifluorophenyl)benzamide (CID 9095279) is 3,5-dinitro-N-(2,3,4-trifluorophenyl)benzamide.
What is the SMILES notation for 3,5-dinitro-N-(2,3,4-trifluorophenyl)benzamide?
The canonical SMILES for 3,5-dinitro-N-(2,3,4-trifluorophenyl)benzamide is O=C(Nc1ccc(F)c(F)c1F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-(2,3,4-trifluorophenyl)benzamide?
The InChIKey is BHDXAGRHXVRHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N3O5/c14-9-1-2-10(12(16)11(9)15)17-13(20)6-3-7(18(21)22)5-8(4-6)19(23)24/h1-5H,(H,17,20).
What are the key properties of 3,5-dinitro-N-(2,3,4-trifluorophenyl)benzamide?
3,5-dinitro-N-(2,3,4-trifluorophenyl)benzamide has a molecular weight of 341.20 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-(2,3,4-trifluorophenyl)benzamide is sourced from PubChem (CID 9095279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).