1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2,2-trifluoroethanone

C8H11F3N2O — CID 63105558

IUPAC1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CC[C@H]2CNC[C@H]21)C(F)(F)F
InChIInChI=1S/C8H11F3N2O/c9-8(10,11)7(14)13-2-1-5-3-12-4-6(5)13/h5-6,12H,1-4H2/t5-,6+/m0/s1
InChIKeyLVKYRHNOQJWUKM-NTSWFWBYSA-N
MW208.18 g/mol
LogP0.37
Rot. Bonds

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

1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2,2-trifluoroethanone (PubChem CID 63105558) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2,2-trifluoroethanone
PubChem CID63105558
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC Name1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CC[C@H]2CNC[C@H]21)C(F)(F)F
InChIInChI=1S/C8H11F3N2O/c9-8(10,11)7(14)13-2-1-5-3-12-4-6(5)13/h5-6,12H,1-4H2/t5-,6+/m0/s1
InChIKeyLVKYRHNOQJWUKM-NTSWFWBYSA-N
XLogP0.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2,2-trifluoroethanone (CID 63105558) is 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2,2-trifluoroethanone is O=C(N1CC[C@H]2CNC[C@H]21)C(F)(F)F.
What is the InChIKey of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is LVKYRHNOQJWUKM-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H11F3N2O/c9-8(10,11)7(14)13-2-1-5-3-12-4-6(5)13/h5-6,12H,1-4H2/t5-,6+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2,2-trifluoroethanone?
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 208.18 g/mol, XLogP of 0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 63105558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).