[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]azanium;2,2,2-trifluoroacetate

C11H14F3N3O5 — CID 90457575

IUPAC[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]CCC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C9H13N3O3.C2HF3O2/c10-4-3-7(13)11-5-6-12-8(14)1-2-9(12)15;3-2(4,5)1(6)7/h1-2H,3-6,10H2,(H,11,13);(H,6,7)
InChIKeyXOFCKIGEHCHDQV-UHFFFAOYSA-N
MW325.24 g/mol
LogP-3.04
Rot. Bonds5

About [3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]azanium;2,2,2-trifluoroacetate

[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]azanium;2,2,2-trifluoroacetate (PubChem CID 90457575) has the molecular formula C11H14F3N3O5 and a molecular weight of 325.24 g/mol. Its IUPAC name is [3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]azanium;2,2,2-trifluoroacetate
PubChem CID90457575
Molecular FormulaC11H14F3N3O5
Molecular Weight325.24 g/mol
Exact Mass325.09
IUPAC Name[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]CCC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C9H13N3O3.C2HF3O2/c10-4-3-7(13)11-5-6-12-8(14)1-2-9(12)15;3-2(4,5)1(6)7/h1-2H,3-6,10H2,(H,11,13);(H,6,7)
InChIKeyXOFCKIGEHCHDQV-UHFFFAOYSA-N
XLogP-3.04
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 5-3.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]azanium;2,2,2-trifluoroacetate (CID 90457575) is [3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]azanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+]CCC(=O)NCCN1C(=O)C=CC1=O.
What is the InChIKey of [3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is XOFCKIGEHCHDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3.C2HF3O2/c10-4-3-7(13)11-5-6-12-8(14)1-2-9(12)15;3-2(4,5)1(6)7/h1-2H,3-6,10H2,(H,11,13);(H,6,7).
What are the key properties of [3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]azanium;2,2,2-trifluoroacetate?
[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 325.24 g/mol, XLogP of -3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 90457575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).