[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-bromo-4-fluorobenzoate

C16H9BrF4N2O5 — CID 27751366

IUPAC[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1Br)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H9BrF4N2O5/c17-11-6-9(18)2-3-10(11)15(25)28-7-14(24)22-12-4-1-8(16(19,20)21)5-13(12)23(26)27/h1-6H,7H2,(H,22,24)
InChIKeyJETROXFFVAUMLA-UHFFFAOYSA-N
MW465.15 g/mol
LogP4.31
Rot. Bonds5

About [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-bromo-4-fluorobenzoate

[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-bromo-4-fluorobenzoate (PubChem CID 27751366) has the molecular formula C16H9BrF4N2O5 and a molecular weight of 465.15 g/mol. Its IUPAC name is [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
PubChem CID27751366
Molecular FormulaC16H9BrF4N2O5
Molecular Weight465.15 g/mol
Exact Mass463.96
IUPAC Name[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1Br)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H9BrF4N2O5/c17-11-6-9(18)2-3-10(11)15(25)28-7-14(24)22-12-4-1-8(16(19,20)21)5-13(12)23(26)27/h1-6H,7H2,(H,22,24)
InChIKeyJETROXFFVAUMLA-UHFFFAOYSA-N
XLogP4.31
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.15
LogP ≤ 54.31
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

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 27751339
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 33278416
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 3362785
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837741
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 4024306
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7483993
[2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 4831651
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011903
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
CID 9139932
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763878
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838249
2-(2-bromo-4-fluorophenoxy)-N-(4-methyl-2-nitrophenyl)acetamide
CID 34651329

Frequently Asked Questions

What is the IUPAC name of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-bromo-4-fluorobenzoate (CID 27751366) is [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-bromo-4-fluorobenzoate is O=C(COC(=O)c1ccc(F)cc1Br)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The InChIKey is JETROXFFVAUMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF4N2O5/c17-11-6-9(18)2-3-10(11)15(25)28-7-14(24)22-12-4-1-8(16(19,20)21)5-13(12)23(26)27/h1-6H,7H2,(H,22,24).
What are the key properties of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-bromo-4-fluorobenzoate has a molecular weight of 465.15 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 27751366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).