5-ethyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C12H16F3NO3 — CID 104931625

IUPAC5-ethyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(CC(O)C(F)(F)F)C(=O)C2C1
InChIInChI=1S/C12H16F3NO3/c1-2-6-3-7-8(4-6)11(19)16(10(7)18)5-9(17)12(13,14)15/h6-9,17H,2-5H2,1H3
InChIKeyOZXWQJRNYHSQDR-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.33
Rot. Bonds3

About 5-ethyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

5-ethyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 104931625) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 5-ethyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name5-ethyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID104931625
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name5-ethyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(CC(O)C(F)(F)F)C(=O)C2C1
InChIInChI=1S/C12H16F3NO3/c1-2-6-3-7-8(4-6)11(19)16(10(7)18)5-9(17)12(13,14)15/h6-9,17H,2-5H2,1H3
InChIKeyOZXWQJRNYHSQDR-UHFFFAOYSA-N
XLogP1.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 5-ethyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 104931625) is 5-ethyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 5-ethyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 5-ethyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CCC1CC2C(=O)N(CC(O)C(F)(F)F)C(=O)C2C1.
What is the InChIKey of 5-ethyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is OZXWQJRNYHSQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-2-6-3-7-8(4-6)11(19)16(10(7)18)5-9(17)12(13,14)15/h6-9,17H,2-5H2,1H3.
What are the key properties of 5-ethyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
5-ethyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 279.26 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 104931625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).