[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate

C16H12BrFN2O6 — CID 2601605

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(Br)cc1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C16H12BrFN2O6/c17-10-1-4-12(5-2-10)25-9-16(22)26-8-15(21)19-14-7-11(20(23)24)3-6-13(14)18/h1-7H,8-9H2,(H,19,21)
InChIKeyBHTUKABFTRZBMC-UHFFFAOYSA-N
MW427.18 g/mol
LogP3.06
Rot. Bonds7

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate (PubChem CID 2601605) has the molecular formula C16H12BrFN2O6 and a molecular weight of 427.18 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
PubChem CID2601605
Molecular FormulaC16H12BrFN2O6
Molecular Weight427.18 g/mol
Exact Mass425.99
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(Br)cc1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C16H12BrFN2O6/c17-10-1-4-12(5-2-10)25-9-16(22)26-8-15(21)19-14-7-11(20(23)24)3-6-13(14)18/h1-7H,8-9H2,(H,19,21)
InChIKeyBHTUKABFTRZBMC-UHFFFAOYSA-N
XLogP3.06
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.18
LogP ≤ 53.06
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-(4-bromophenoxy)-N-(2-fluoro-5-nitrophenyl)acetamide
CID 1338216
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 2583307
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 35975273
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842444
2-(3-bromophenoxy)-N-(2-fluoro-5-nitrophenyl)acetamide
CID 7818423
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528096
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770488
[2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770703
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791318
2-(4-bromo-2-formylphenoxy)-N-(2-fluoro-5-nitrophenyl)acetamide
CID 7820278
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 7855424
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531065

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate (CID 2601605) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate is O=C(COC(=O)COc1ccc(Br)cc1)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The InChIKey is BHTUKABFTRZBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O6/c17-10-1-4-12(5-2-10)25-9-16(22)26-8-15(21)19-14-7-11(20(23)24)3-6-13(14)18/h1-7H,8-9H2,(H,19,21).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate has a molecular weight of 427.18 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 2601605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).