[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate

C17H13F3N2O6 — CID 7770386

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc([N+](=O)[O-])cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N2O6/c18-17(19,20)11-2-1-3-12(8-11)21-15(23)9-28-16(24)10-27-14-6-4-13(5-7-14)22(25)26/h1-8H,9-10H2,(H,21,23)
InChIKeyVNGYEJFOGBUMJM-UHFFFAOYSA-N
MW398.29 g/mol
LogP3.17
Rot. Bonds7

About [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate (PubChem CID 7770386) has the molecular formula C17H13F3N2O6 and a molecular weight of 398.29 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate
PubChem CID7770386
Molecular FormulaC17H13F3N2O6
Molecular Weight398.29 g/mol
Exact Mass398.07
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc([N+](=O)[O-])cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N2O6/c18-17(19,20)11-2-1-3-12(8-11)21-15(23)9-28-16(24)10-27-14-6-4-13(5-7-14)22(25)26/h1-8H,9-10H2,(H,21,23)
InChIKeyVNGYEJFOGBUMJM-UHFFFAOYSA-N
XLogP3.17
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 53.17
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-(3-chloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770548
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770715
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770418
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770488
N-(3-fluorophenyl)-2-(4-nitrophenoxy)acetamide
CID 802614
[2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598010
2-(2-methyl-4-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1406683
[2-(4-nitroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate
CID 9140711
2-(4-bromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1177163
N-(3-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 877748
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2-methoxyphenoxy)acetate
CID 8913496
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 8912726

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate (CID 7770386) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate is O=C(COC(=O)COc1ccc([N+](=O)[O-])cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate?
The InChIKey is VNGYEJFOGBUMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O6/c18-17(19,20)11-2-1-3-12(8-11)21-15(23)9-28-16(24)10-27-14-6-4-13(5-7-14)22(25)26/h1-8H,9-10H2,(H,21,23).
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate has a molecular weight of 398.29 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 7770386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).