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

C19H13F3N2O5 — CID 2447871

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)NCC(F)(F)F
InChIInChI=1S/C19H13F3N2O5/c20-19(21,22)10-23-15(25)9-29-18(28)11-5-7-12(8-6-11)24-16(26)13-3-1-2-4-14(13)17(24)27/h1-8H,9-10H2,(H,23,25)
InChIKeyBNYXDJFDNWFTIL-UHFFFAOYSA-N
MW406.32 g/mol
LogP2.32
Rot. Bonds5

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

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 2447871) has the molecular formula C19H13F3N2O5 and a molecular weight of 406.32 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID2447871
Molecular FormulaC19H13F3N2O5
Molecular Weight406.32 g/mol
Exact Mass406.08
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)NCC(F)(F)F
InChIInChI=1S/C19H13F3N2O5/c20-19(21,22)10-23-15(25)9-29-18(28)11-5-7-12(8-6-11)24-16(26)13-3-1-2-4-14(13)17(24)27/h1-8H,9-10H2,(H,23,25)
InChIKeyBNYXDJFDNWFTIL-UHFFFAOYSA-N
XLogP2.32
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2-benzamido-2-oxoethyl) 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 42969272
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-hydroxybenzoate
CID 2624735
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 16500646
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 34512063
[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 18074325
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 16500624
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 4802391
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204495
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate
CID 7949725
[2-oxo-2-(prop-2-enylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 2593572
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 16591605
[2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332079

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate (CID 2447871) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate is O=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is BNYXDJFDNWFTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O5/c20-19(21,22)10-23-15(25)9-29-18(28)11-5-7-12(8-6-11)24-16(26)13-3-1-2-4-14(13)17(24)27/h1-8H,9-10H2,(H,23,25).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 406.32 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 2447871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).