[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

C17H12F4N2O5 — CID 4024306

IUPAC[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESO=C(COC(=O)Cc1cccc(C(F)(F)F)c1)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12F4N2O5/c18-12-4-5-13(14(8-12)23(26)27)22-15(24)9-28-16(25)7-10-2-1-3-11(6-10)17(19,20)21/h1-6,8H,7,9H2,(H,22,24)
InChIKeyGRGFJHSVUGIVTJ-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.48
Rot. Bonds6

About [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 4024306) has the molecular formula C17H12F4N2O5 and a molecular weight of 400.28 g/mol. Its IUPAC name is [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID4024306
Molecular FormulaC17H12F4N2O5
Molecular Weight400.28 g/mol
Exact Mass400.07
IUPAC Name[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESO=C(COC(=O)Cc1cccc(C(F)(F)F)c1)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12F4N2O5/c18-12-4-5-13(14(8-12)23(26)27)22-15(24)9-28-16(25)7-10-2-1-3-11(6-10)17(19,20)21/h1-6,8H,7,9H2,(H,22,24)
InChIKeyGRGFJHSVUGIVTJ-UHFFFAOYSA-N
XLogP3.48
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.48
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-fluoroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 7767521
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 4551993
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011903
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 3362785
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759377
[2-(2-carbamoylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 7767549
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 27751366
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 16525026
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
CID 9139932
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8589809
[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013675
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7483993

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (CID 4024306) is [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)Nc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is GRGFJHSVUGIVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O5/c18-12-4-5-13(14(8-12)23(26)27)22-15(24)9-28-16(25)7-10-2-1-3-11(6-10)17(19,20)21/h1-6,8H,7,9H2,(H,22,24).
What are the key properties of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 400.28 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 4024306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).