[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate

C18H17F2N3O5 — CID 46623284

IUPAC[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCC(OC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C18H17F2N3O5/c1-10(17(24)21-16-12(19)5-4-6-13(16)20)28-18(25)11-7-8-14(22(2)3)15(9-11)23(26)27/h4-10H,1-3H3,(H,21,24)
InChIKeyWSIYNPNJEPUHPH-UHFFFAOYSA-N
MW393.35 g/mol
LogP3.12
Rot. Bonds6

About [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate

[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 46623284) has the molecular formula C18H17F2N3O5 and a molecular weight of 393.35 g/mol. Its IUPAC name is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
PubChem CID46623284
Molecular FormulaC18H17F2N3O5
Molecular Weight393.35 g/mol
Exact Mass393.11
IUPAC Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCC(OC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C18H17F2N3O5/c1-10(17(24)21-16-12(19)5-4-6-13(16)20)28-18(25)11-7-8-14(22(2)3)15(9-11)23(26)27/h4-10H,1-3H3,(H,21,24)
InChIKeyWSIYNPNJEPUHPH-UHFFFAOYSA-N
XLogP3.12
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate 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

[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887168
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261886
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257267
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 46623282
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 8531500
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257290
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257368
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 9484024
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 46629569
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361859
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8629846
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732563

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate (CID 46623284) is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate is CC(OC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is WSIYNPNJEPUHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O5/c1-10(17(24)21-16-12(19)5-4-6-13(16)20)28-18(25)11-7-8-14(22(2)3)15(9-11)23(26)27/h4-10H,1-3H3,(H,21,24).
What are the key properties of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 393.35 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 46623284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).