N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;methyl carbamate

C10H12F3N3O5 — CID 91094399

IUPACN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;methyl carbamate
SMILESCOC(N)=O.O=C1C=CC(=O)N1CCNC(=O)C(F)(F)F
InChIInChI=1S/C8H7F3N2O3.C2H5NO2/c9-8(10,11)7(16)12-3-4-13-5(14)1-2-6(13)15;1-5-2(3)4/h1-2H,3-4H2,(H,12,16);1H3,(H2,3,4)
InChIKeyPLOITAPGHDUZIK-UHFFFAOYSA-N
MW311.22 g/mol
LogP-0.70
Rot. Bonds3

About N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;methyl carbamate

N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;methyl carbamate (PubChem CID 91094399) has the molecular formula C10H12F3N3O5 and a molecular weight of 311.22 g/mol. Its IUPAC name is N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;methyl carbamate.

Molecular Properties

Compound NameN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;methyl carbamate
PubChem CID91094399
Molecular FormulaC10H12F3N3O5
Molecular Weight311.22 g/mol
Exact Mass311.07
IUPAC NameN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;methyl carbamate
SMILESCOC(N)=O.O=C1C=CC(=O)N1CCNC(=O)C(F)(F)F
InChIInChI=1S/C8H7F3N2O3.C2H5NO2/c9-8(10,11)7(16)12-3-4-13-5(14)1-2-6(13)15;1-5-2(3)4/h1-2H,3-4H2,(H,12,16);1H3,(H2,3,4)
InChIKeyPLOITAPGHDUZIK-UHFFFAOYSA-N
XLogP-0.70
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 5-0.70
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 N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;methyl carbamate?
The IUPAC name of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;methyl carbamate (CID 91094399) is N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;methyl carbamate.
What is the SMILES notation for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;methyl carbamate?
The canonical SMILES for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;methyl carbamate is COC(N)=O.O=C1C=CC(=O)N1CCNC(=O)C(F)(F)F.
What is the InChIKey of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;methyl carbamate?
The InChIKey is PLOITAPGHDUZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3.C2H5NO2/c9-8(10,11)7(16)12-3-4-13-5(14)1-2-6(13)15;1-5-2(3)4/h1-2H,3-4H2,(H,12,16);1H3,(H2,3,4).
What are the key properties of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;methyl carbamate?
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;methyl carbamate has a molecular weight of 311.22 g/mol, XLogP of -0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;methyl carbamate is sourced from PubChem (CID 91094399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).