[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate

C17H12BrF3N2O6 — CID 35975273

IUPAC[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(Br)cc1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C17H12BrF3N2O6/c18-10-1-4-12(5-2-10)28-9-16(25)29-8-15(24)22-14-6-3-11(23(26)27)7-13(14)17(19,20)21/h1-7H,8-9H2,(H,22,24)
InChIKeyOWSSGCFEUUWEKB-UHFFFAOYSA-N
MW477.19 g/mol
LogP3.94
Rot. Bonds7

About [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate

[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate (PubChem CID 35975273) has the molecular formula C17H12BrF3N2O6 and a molecular weight of 477.19 g/mol. Its IUPAC name is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
PubChem CID35975273
Molecular FormulaC17H12BrF3N2O6
Molecular Weight477.19 g/mol
Exact Mass475.98
IUPAC Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(Br)cc1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C17H12BrF3N2O6/c18-10-1-4-12(5-2-10)28-9-16(25)29-8-15(24)22-14-6-3-11(23(26)27)7-13(14)17(19,20)21/h1-7H,8-9H2,(H,22,24)
InChIKeyOWSSGCFEUUWEKB-UHFFFAOYSA-N
XLogP3.94
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.19
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 2601605
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] propanoate
CID 7851443
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] butanoate
CID 7796971
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-methylpentanoate
CID 7848416
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7266172
2-(4-bromophenoxy)-N-(2-fluoro-5-nitrophenyl)acetamide
CID 1338216
[2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770703
trans-[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8004847
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7770386
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 7855424
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 41463972
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 7844670

Frequently Asked Questions

What is the IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate (CID 35975273) is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate is O=C(COC(=O)COc1ccc(Br)cc1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The InChIKey is OWSSGCFEUUWEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N2O6/c18-10-1-4-12(5-2-10)28-9-16(25)29-8-15(24)22-14-6-3-11(23(26)27)7-13(14)17(19,20)21/h1-7H,8-9H2,(H,22,24).
What are the key properties of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate?
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate has a molecular weight of 477.19 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 35975273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).