2-(2-bromo-4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide

C16H15BrFN3O4 — CID 8807870

IUPAC2-(2-bromo-4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide
SMILESO=C(COc1ccc(F)cc1Br)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15BrFN3O4/c17-14-9-11(18)1-6-15(14)25-10-16(22)20-8-7-19-12-2-4-13(5-3-12)21(23)24/h1-6,9,19H,7-8,10H2,(H,20,22)
InChIKeyLHYTWUNCIUNACE-UHFFFAOYSA-N
MW412.22 g/mol
LogP3.10
Rot. Bonds8

About 2-(2-bromo-4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide

2-(2-bromo-4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide (PubChem CID 8807870) has the molecular formula C16H15BrFN3O4 and a molecular weight of 412.22 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide
PubChem CID8807870
Molecular FormulaC16H15BrFN3O4
Molecular Weight412.22 g/mol
Exact Mass411.02
IUPAC Name2-(2-bromo-4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide
SMILESO=C(COc1ccc(F)cc1Br)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15BrFN3O4/c17-14-9-11(18)1-6-15(14)25-10-16(22)20-8-7-19-12-2-4-13(5-3-12)21(23)24/h1-6,9,19H,7-8,10H2,(H,20,22)
InChIKeyLHYTWUNCIUNACE-UHFFFAOYSA-N
XLogP3.10
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.22
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2,4-dichlorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308338
(4-nitrophenyl)methyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525774
4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]butanoic acid
CID 43239243
3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9317011
2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]acetamide
CID 8807860
2-(2-bromo-4-fluorophenoxy)-N-prop-2-ynylacetamide
CID 18109952
2-[2-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 2201325
2-(2-bromo-4-fluorophenoxy)-N-cyanoacetamide
CID 79194674
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203381
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 9203070
2-(2-bromo-4-fluorophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide
CID 107845477
2-(2-bromo-4-fluorophenoxy)-N-(4-methyl-2-nitrophenyl)acetamide
CID 34651329

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide?
The IUPAC name of 2-(2-bromo-4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide (CID 8807870) is 2-(2-bromo-4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide.
What is the SMILES notation for 2-(2-bromo-4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide?
The canonical SMILES for 2-(2-bromo-4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide is O=C(COc1ccc(F)cc1Br)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(2-bromo-4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide?
The InChIKey is LHYTWUNCIUNACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN3O4/c17-14-9-11(18)1-6-15(14)25-10-16(22)20-8-7-19-12-2-4-13(5-3-12)21(23)24/h1-6,9,19H,7-8,10H2,(H,20,22).
What are the key properties of 2-(2-bromo-4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide?
2-(2-bromo-4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide has a molecular weight of 412.22 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide is sourced from PubChem (CID 8807870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).