[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate

C16H11ClF2N2O5 — CID 46627597

IUPAC[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
SMILESCC(OC(=O)c1cc(Cl)ccc1F)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11ClF2N2O5/c1-8(26-16(23)11-6-9(17)2-4-12(11)18)15(22)20-10-3-5-13(19)14(7-10)21(24)25/h2-8H,1H3,(H,20,22)
InChIKeyFMOJMRWGRWKUIR-UHFFFAOYSA-N
MW384.72 g/mol
LogP3.71
Rot. Bonds5

About [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate

[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate (PubChem CID 46627597) has the molecular formula C16H11ClF2N2O5 and a molecular weight of 384.72 g/mol. Its IUPAC name is [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
PubChem CID46627597
Molecular FormulaC16H11ClF2N2O5
Molecular Weight384.72 g/mol
Exact Mass384.03
IUPAC Name[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
SMILESCC(OC(=O)c1cc(Cl)ccc1F)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11ClF2N2O5/c1-8(26-16(23)11-6-9(17)2-4-12(11)18)15(22)20-10-3-5-13(19)14(7-10)21(24)25/h2-8H,1H3,(H,20,22)
InChIKeyFMOJMRWGRWKUIR-UHFFFAOYSA-N
XLogP3.71
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.72
LogP ≤ 53.71
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

[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7798013
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535184
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620465
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 16796768
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625467
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46790213
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8014947
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549917
(2R)-2-(4-chloro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide
CID 1293039
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7787381
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512261
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7284571

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate?
The IUPAC name of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate (CID 46627597) is [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate.
What is the SMILES notation for [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate?
The canonical SMILES for [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate is CC(OC(=O)c1cc(Cl)ccc1F)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate?
The InChIKey is FMOJMRWGRWKUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N2O5/c1-8(26-16(23)11-6-9(17)2-4-12(11)18)15(22)20-10-3-5-13(19)14(7-10)21(24)25/h2-8H,1H3,(H,20,22).
What are the key properties of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate?
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate has a molecular weight of 384.72 g/mol, XLogP of 3.71, 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] 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 46627597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).