2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide

C12H13F3N2O3 — CID 2439371

IUPAC2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCC(F)(F)F
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)6-16-9(18)5-17-10(19)7-3-1-2-4-8(7)11(17)20/h1-2,7-8H,3-6H2,(H,16,18)/t7-,8+
InChIKeyZOAGPAQBSHRGEX-OCAPTIKFSA-N
MW290.24 g/mol
LogP0.62
Rot. Bonds3

About 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 2439371) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID2439371
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCC(F)(F)F
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)6-16-9(18)5-17-10(19)7-3-1-2-4-8(7)11(17)20/h1-2,7-8H,3-6H2,(H,16,18)/t7-,8+
InChIKeyZOAGPAQBSHRGEX-OCAPTIKFSA-N
XLogP0.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 2439371) is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCC(F)(F)F.
What is the InChIKey of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ZOAGPAQBSHRGEX-OCAPTIKFSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c13-12(14,15)6-16-9(18)5-17-10(19)7-3-1-2-4-8(7)11(17)20/h1-2,7-8H,3-6H2,(H,16,18)/t7-,8+.
What are the key properties of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 290.24 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 2439371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).