1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4,4,4-trifluorobutan-1-one

C12H19F3N2O — CID 66209860

IUPAC1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4,4,4-trifluorobutan-1-one
SMILESCCC1C2CNCC2CN1C(=O)CCC(F)(F)F
InChIInChI=1S/C12H19F3N2O/c1-2-10-9-6-16-5-8(9)7-17(10)11(18)3-4-12(13,14)15/h8-10,16H,2-7H2,1H3
InChIKeyAUQFFXYLWSCHMP-UHFFFAOYSA-N
MW264.29 g/mol
LogP1.79
Rot. Bonds3

About 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4,4,4-trifluorobutan-1-one

1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 66209860) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4,4,4-trifluorobutan-1-one
PubChem CID66209860
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC Name1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4,4,4-trifluorobutan-1-one
SMILESCCC1C2CNCC2CN1C(=O)CCC(F)(F)F
InChIInChI=1S/C12H19F3N2O/c1-2-10-9-6-16-5-8(9)7-17(10)11(18)3-4-12(13,14)15/h8-10,16H,2-7H2,1H3
InChIKeyAUQFFXYLWSCHMP-UHFFFAOYSA-N
XLogP1.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4,4,4-trifluorobutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4,4,4-trifluorobutan-1-one (CID 66209860) is 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4,4,4-trifluorobutan-1-one is CCC1C2CNCC2CN1C(=O)CCC(F)(F)F.
What is the InChIKey of 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is AUQFFXYLWSCHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O/c1-2-10-9-6-16-5-8(9)7-17(10)11(18)3-4-12(13,14)15/h8-10,16H,2-7H2,1H3.
What are the key properties of 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4,4,4-trifluorobutan-1-one?
1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 264.29 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 66209860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).