2,2,2-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone

C9H13F3N2O — CID 66211879

IUPAC2,2,2-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
SMILESCC1C2CNCC2CN1C(=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-5-7-3-13-2-6(7)4-14(5)8(15)9(10,11)12/h5-7,13H,2-4H2,1H3
InChIKeyPUSGMIOZOHFUJL-UHFFFAOYSA-N
MW222.21 g/mol
LogP0.62
Rot. Bonds

About 2,2,2-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone

2,2,2-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone (PubChem CID 66211879) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
PubChem CID66211879
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name2,2,2-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
SMILESCC1C2CNCC2CN1C(=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-5-7-3-13-2-6(7)4-14(5)8(15)9(10,11)12/h5-7,13H,2-4H2,1H3
InChIKeyPUSGMIOZOHFUJL-UHFFFAOYSA-N
XLogP0.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone (CID 66211879) is 2,2,2-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone is CC1C2CNCC2CN1C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone?
The InChIKey is PUSGMIOZOHFUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-5-7-3-13-2-6(7)4-14(5)8(15)9(10,11)12/h5-7,13H,2-4H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone?
2,2,2-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone has a molecular weight of 222.21 g/mol, XLogP of 0.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone is sourced from PubChem (CID 66211879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).