3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanenitrile

C12H13F3N2O2 — CID 103368211

IUPAC3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanenitrile
SMILESCC1CC2C(=O)N(CC(C#N)C(F)(F)F)C(=O)C2C1
InChIInChI=1S/C12H13F3N2O2/c1-6-2-8-9(3-6)11(19)17(10(8)18)5-7(4-16)12(13,14)15/h6-9H,2-3,5H2,1H3
InChIKeyKLUIGYIFSKGMLQ-UHFFFAOYSA-N
MW274.24 g/mol
LogP1.72
Rot. Bonds2

About 3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanenitrile

3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanenitrile (PubChem CID 103368211) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanenitrile
PubChem CID103368211
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanenitrile
SMILESCC1CC2C(=O)N(CC(C#N)C(F)(F)F)C(=O)C2C1
InChIInChI=1S/C12H13F3N2O2/c1-6-2-8-9(3-6)11(19)17(10(8)18)5-7(4-16)12(13,14)15/h6-9H,2-3,5H2,1H3
InChIKeyKLUIGYIFSKGMLQ-UHFFFAOYSA-N
XLogP1.72
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 51.72
H-Bond Donors ≤ 50
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 3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanenitrile (CID 103368211) is 3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanenitrile is CC1CC2C(=O)N(CC(C#N)C(F)(F)F)C(=O)C2C1.
What is the InChIKey of 3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanenitrile?
The InChIKey is KLUIGYIFSKGMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-6-2-8-9(3-6)11(19)17(10(8)18)5-7(4-16)12(13,14)15/h6-9H,2-3,5H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanenitrile?
3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanenitrile has a molecular weight of 274.24 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]propanenitrile is sourced from PubChem (CID 103368211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).