N-[amino-(3-oxo-1,2-dihydroisoindol-5-yl)methylidene]-2,2,2-trifluoroacetamide

C11H8F3N3O2 — CID 147841022

IUPACN-[amino-(3-oxo-1,2-dihydroisoindol-5-yl)methylidene]-2,2,2-trifluoroacetamide
SMILESN/C(=N\C(=O)C(F)(F)F)c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C11H8F3N3O2/c12-11(13,14)10(19)17-8(15)5-1-2-6-4-16-9(18)7(6)3-5/h1-3H,4H2,(H,16,18)(H2,15,17,19)
InChIKeyKUDYPDIACHYIJL-UHFFFAOYSA-N
MW271.20 g/mol
LogP0.72
Rot. Bonds1

About N-[amino-(3-oxo-1,2-dihydroisoindol-5-yl)methylidene]-2,2,2-trifluoroacetamide

N-[amino-(3-oxo-1,2-dihydroisoindol-5-yl)methylidene]-2,2,2-trifluoroacetamide (PubChem CID 147841022) has the molecular formula C11H8F3N3O2 and a molecular weight of 271.20 g/mol. Its IUPAC name is N-[amino-(3-oxo-1,2-dihydroisoindol-5-yl)methylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[amino-(3-oxo-1,2-dihydroisoindol-5-yl)methylidene]-2,2,2-trifluoroacetamide
PubChem CID147841022
Molecular FormulaC11H8F3N3O2
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC NameN-[amino-(3-oxo-1,2-dihydroisoindol-5-yl)methylidene]-2,2,2-trifluoroacetamide
SMILESN/C(=N\C(=O)C(F)(F)F)c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C11H8F3N3O2/c12-11(13,14)10(19)17-8(15)5-1-2-6-4-16-9(18)7(6)3-5/h1-3H,4H2,(H,16,18)(H2,15,17,19)
InChIKeyKUDYPDIACHYIJL-UHFFFAOYSA-N
XLogP0.72
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-(3-oxo-1,2-dihydroisoindol-5-yl)methylidene]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[amino-(3-oxo-1,2-dihydroisoindol-5-yl)methylidene]-2,2,2-trifluoroacetamide (CID 147841022) is N-[amino-(3-oxo-1,2-dihydroisoindol-5-yl)methylidene]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[amino-(3-oxo-1,2-dihydroisoindol-5-yl)methylidene]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[amino-(3-oxo-1,2-dihydroisoindol-5-yl)methylidene]-2,2,2-trifluoroacetamide is N/C(=N\C(=O)C(F)(F)F)c1ccc2c(c1)C(=O)NC2.
What is the InChIKey of N-[amino-(3-oxo-1,2-dihydroisoindol-5-yl)methylidene]-2,2,2-trifluoroacetamide?
The InChIKey is KUDYPDIACHYIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2/c12-11(13,14)10(19)17-8(15)5-1-2-6-4-16-9(18)7(6)3-5/h1-3H,4H2,(H,16,18)(H2,15,17,19).
What are the key properties of N-[amino-(3-oxo-1,2-dihydroisoindol-5-yl)methylidene]-2,2,2-trifluoroacetamide?
N-[amino-(3-oxo-1,2-dihydroisoindol-5-yl)methylidene]-2,2,2-trifluoroacetamide has a molecular weight of 271.20 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(3-oxo-1,2-dihydroisoindol-5-yl)methylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 147841022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).