[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

C19H12F3N3O7 — CID 1182363

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H12F3N3O7/c20-19(21,22)10-3-1-4-11(7-10)23-14(26)9-32-15(27)8-24-17(28)12-5-2-6-13(25(30)31)16(12)18(24)29/h1-7H,8-9H2,(H,23,26)
InChIKeyYFYOOMYAUXLYRK-UHFFFAOYSA-N
MW451.31 g/mol
LogP2.39
Rot. Bonds6

About [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 1182363) has the molecular formula C19H12F3N3O7 and a molecular weight of 451.31 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID1182363
Molecular FormulaC19H12F3N3O7
Molecular Weight451.31 g/mol
Exact Mass451.06
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H12F3N3O7/c20-19(21,22)10-3-1-4-11(7-10)23-14(26)9-32-15(27)8-24-17(28)12-5-2-6-13(25(30)31)16(12)18(24)29/h1-7H,8-9H2,(H,23,26)
InChIKeyYFYOOMYAUXLYRK-UHFFFAOYSA-N
XLogP2.39
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide
CID 19170204
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2488540
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1182361
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 42976069
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587613
[2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587887
(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3364933
[2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3910768
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 18100419
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7940020
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 42973129

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 1182363) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is O=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is YFYOOMYAUXLYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O7/c20-19(21,22)10-3-1-4-11(7-10)23-14(26)9-32-15(27)8-24-17(28)12-5-2-6-13(25(30)31)16(12)18(24)29/h1-7H,8-9H2,(H,23,26).
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 451.31 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 1182363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).