1-(1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-2,2,2-trifluoroethanone

C15H17F3N2O — CID 118987357

IUPAC1-(1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CC2CCN(Cc3ccccc3)C2C1)C(F)(F)F
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)14(21)20-9-12-6-7-19(13(12)10-20)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
InChIKeyGSFJOXSSOIZLBU-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.28
Rot. Bonds2

About 1-(1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-2,2,2-trifluoroethanone

1-(1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-2,2,2-trifluoroethanone (PubChem CID 118987357) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 1-(1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-2,2,2-trifluoroethanone
PubChem CID118987357
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name1-(1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CC2CCN(Cc3ccccc3)C2C1)C(F)(F)F
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)14(21)20-9-12-6-7-19(13(12)10-20)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
InChIKeyGSFJOXSSOIZLBU-UHFFFAOYSA-N
XLogP2.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-2,2,2-trifluoroethanone (CID 118987357) is 1-(1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-2,2,2-trifluoroethanone is O=C(N1CC2CCN(Cc3ccccc3)C2C1)C(F)(F)F.
What is the InChIKey of 1-(1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-2,2,2-trifluoroethanone?
The InChIKey is GSFJOXSSOIZLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c16-15(17,18)14(21)20-9-12-6-7-19(13(12)10-20)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2.
What are the key properties of 1-(1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-2,2,2-trifluoroethanone?
1-(1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-2,2,2-trifluoroethanone has a molecular weight of 298.31 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 118987357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).