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

C11H14F3NO3 — CID 104931624

IUPAC5-methyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(CC(O)C(F)(F)F)C(=O)C2C1
InChIInChI=1S/C11H14F3NO3/c1-5-2-6-7(3-5)10(18)15(9(6)17)4-8(16)11(12,13)14/h5-8,16H,2-4H2,1H3
InChIKeyLRLSQVMCWVQDRG-UHFFFAOYSA-N
MW265.23 g/mol
LogP0.94
Rot. Bonds2

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

5-methyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 104931624) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is 5-methyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID104931624
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Name5-methyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(CC(O)C(F)(F)F)C(=O)C2C1
InChIInChI=1S/C11H14F3NO3/c1-5-2-6-7(3-5)10(18)15(9(6)17)4-8(16)11(12,13)14/h5-8,16H,2-4H2,1H3
InChIKeyLRLSQVMCWVQDRG-UHFFFAOYSA-N
XLogP0.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 50.94
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-methyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 5-methyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 104931624) is 5-methyl-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-methyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 5-methyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CC1CC2C(=O)N(CC(O)C(F)(F)F)C(=O)C2C1.
What is the InChIKey of 5-methyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is LRLSQVMCWVQDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3/c1-5-2-6-7(3-5)10(18)15(9(6)17)4-8(16)11(12,13)14/h5-8,16H,2-4H2,1H3.
What are the key properties of 5-methyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
5-methyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 265.23 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 104931624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).