[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate

C16H11BrClFN2O5 — CID 16962610

IUPAC[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
SMILESCC(OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H11BrClFN2O5/c1-8(15(22)20-13-5-2-9(17)6-12(13)19)26-16(23)11-4-3-10(18)7-14(11)21(24)25/h2-8H,1H3,(H,20,22)
InChIKeyAEQTYBQCDAXDCX-UHFFFAOYSA-N
MW445.63 g/mol
LogP4.33
Rot. Bonds5

About [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate

[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate (PubChem CID 16962610) has the molecular formula C16H11BrClFN2O5 and a molecular weight of 445.63 g/mol. Its IUPAC name is [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
PubChem CID16962610
Molecular FormulaC16H11BrClFN2O5
Molecular Weight445.63 g/mol
Exact Mass443.95
IUPAC Name[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
SMILESCC(OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H11BrClFN2O5/c1-8(15(22)20-13-5-2-9(17)6-12(13)19)26-16(23)11-4-3-10(18)7-14(11)21(24)25/h2-8H,1H3,(H,20,22)
InChIKeyAEQTYBQCDAXDCX-UHFFFAOYSA-N
XLogP4.33
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 54.33
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

[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512676
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 55417719
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18083315
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 16796768
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508353
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512261
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 4572506
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148870
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 46627597
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18148905
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7762534
(2S)-N-(4-bromo-2-fluorophenyl)-2-(4-chlorophenoxy)propanamide
CID 7959134

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate (CID 16962610) is [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate is CC(OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The InChIKey is AEQTYBQCDAXDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClFN2O5/c1-8(15(22)20-13-5-2-9(17)6-12(13)19)26-16(23)11-4-3-10(18)7-14(11)21(24)25/h2-8H,1H3,(H,20,22).
What are the key properties of [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate has a molecular weight of 445.63 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 16962610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).