[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate

C16H12BrFN2O5 — CID 46790213

IUPAC[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
SMILESCC(OC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12BrFN2O5/c1-9(25-16(22)10-2-4-11(17)5-3-10)15(21)19-12-6-7-13(18)14(8-12)20(23)24/h2-9H,1H3,(H,19,21)
InChIKeyVXISQMJGLQJGNX-UHFFFAOYSA-N
MW411.18 g/mol
LogP3.68
Rot. Bonds5

About [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate

[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate (PubChem CID 46790213) has the molecular formula C16H12BrFN2O5 and a molecular weight of 411.18 g/mol. Its IUPAC name is [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
PubChem CID46790213
Molecular FormulaC16H12BrFN2O5
Molecular Weight411.18 g/mol
Exact Mass409.99
IUPAC Name[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
SMILESCC(OC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12BrFN2O5/c1-9(25-16(22)10-2-4-11(17)5-3-10)15(21)19-12-6-7-13(18)14(8-12)20(23)24/h2-9H,1H3,(H,19,21)
InChIKeyVXISQMJGLQJGNX-UHFFFAOYSA-N
XLogP3.68
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.18
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8014947
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211789
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 31172219
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 31172217
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 7676973
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 46627597
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473840
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 8531500
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7798013
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 42974360
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535184

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
The IUPAC name of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate (CID 46790213) is [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate.
What is the SMILES notation for [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
The canonical SMILES for [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate is CC(OC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
The InChIKey is VXISQMJGLQJGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O5/c1-9(25-16(22)10-2-4-11(17)5-3-10)15(21)19-12-6-7-13(18)14(8-12)20(23)24/h2-9H,1H3,(H,19,21).
What are the key properties of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate has a molecular weight of 411.18 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate is sourced from PubChem (CID 46790213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).