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

C18H16F3N3O4 — CID 51143517

IUPAC2-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16F3N3O4/c1-2-9-23(18(26)11-5-3-4-6-14(11)24(27)28)10-15(25)22-13-8-7-12(19)16(20)17(13)21/h3-8H,2,9-10H2,1H3,(H,22,25)
InChIKeyBHNXBNPTBWLFLF-UHFFFAOYSA-N
MW395.34 g/mol
LogP3.50
Rot. Bonds7

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

2-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide (PubChem CID 51143517) has the molecular formula C18H16F3N3O4 and a molecular weight of 395.34 g/mol. Its IUPAC name is 2-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide.

Molecular Properties

Compound Name2-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
PubChem CID51143517
Molecular FormulaC18H16F3N3O4
Molecular Weight395.34 g/mol
Exact Mass395.11
IUPAC Name2-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16F3N3O4/c1-2-9-23(18(26)11-5-3-4-6-14(11)24(27)28)10-15(25)22-13-8-7-12(19)16(20)17(13)21/h3-8H,2,9-10H2,1H3,(H,22,25)
InChIKeyBHNXBNPTBWLFLF-UHFFFAOYSA-N
XLogP3.50
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
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-ethylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 55382888
4-ethoxy-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 46554944
methyl 3-nitro-5-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylcarbamoyl]benzoate
CID 27773093
2-[(2-nitrobenzoyl)-propylamino]acetic acid
CID 61012063
4-iodo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 27773080
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpyridine-4-carboxamide
CID 27773073
2-(difluoromethoxy)-3-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 112790031
3-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-1-benzofuran-2-carboxamide
CID 26730475
2-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
CID 7677590
3,4-dimethyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 112790057
3-acetamido-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 27773105
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 55504204

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide?
The IUPAC name of 2-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide (CID 51143517) is 2-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide.
What is the SMILES notation for 2-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide?
The canonical SMILES for 2-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide is CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide?
The InChIKey is BHNXBNPTBWLFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O4/c1-2-9-23(18(26)11-5-3-4-6-14(11)24(27)28)10-15(25)22-13-8-7-12(19)16(20)17(13)21/h3-8H,2,9-10H2,1H3,(H,22,25).
What are the key properties of 2-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide?
2-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide has a molecular weight of 395.34 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide is sourced from PubChem (CID 51143517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).