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

C14H10F3N3O7 — CID 2488540

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCC(F)(F)F
InChIInChI=1S/C14H10F3N3O7/c15-14(16,17)6-18-9(21)5-27-10(22)4-19-12(23)7-2-1-3-8(20(25)26)11(7)13(19)24/h1-3H,4-6H2,(H,18,21)
InChIKeyMFFJOXRENRRCRX-UHFFFAOYSA-N
MW389.24 g/mol
LogP0.41
Rot. Bonds6

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

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 2488540) has the molecular formula C14H10F3N3O7 and a molecular weight of 389.24 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID2488540
Molecular FormulaC14H10F3N3O7
Molecular Weight389.24 g/mol
Exact Mass389.05
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCC(F)(F)F
InChIInChI=1S/C14H10F3N3O7/c15-14(16,17)6-18-9(21)5-27-10(22)4-19-12(23)7-2-1-3-8(20(25)26)11(7)13(19)24/h1-3H,4-6H2,(H,18,21)
InChIKeyMFFJOXRENRRCRX-UHFFFAOYSA-N
XLogP0.41
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 50.41
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

[2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3910768
ethyl 4-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]butanoate
CID 55304766
(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3364933
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1182363
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 8572651
[2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587887
phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3996140
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587912
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587613
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3950849
[2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1295643

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 2488540) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is O=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is MFFJOXRENRRCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O7/c15-14(16,17)6-18-9(21)5-27-10(22)4-19-12(23)7-2-1-3-8(20(25)26)11(7)13(19)24/h1-3H,4-6H2,(H,18,21).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 389.24 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 2488540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).