1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]pyrrole-1,5-diium;bis(2,2,2-trifluoroacetate)

C10H12F6N2O4 — CID 158831617

IUPAC1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]pyrrole-1,5-diium;bis(2,2,2-trifluoroacetate)
SMILESC1=C2[NH2+]CCC2C[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H10N2.2C2HF3O2/c1-2-8-6-4-7-3-5(1)6;2*3-2(4,5)1(6)7/h4-5,7-8H,1-3H2;2*(H,6,7)
InChIKeyIXCPPXPRNXHXCM-UHFFFAOYSA-N
MW338.20 g/mol
LogP-3.41
Rot. Bonds

About 1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]pyrrole-1,5-diium;bis(2,2,2-trifluoroacetate)

1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]pyrrole-1,5-diium;bis(2,2,2-trifluoroacetate) (PubChem CID 158831617) has the molecular formula C10H12F6N2O4 and a molecular weight of 338.20 g/mol. Its IUPAC name is 1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]pyrrole-1,5-diium;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]pyrrole-1,5-diium;bis(2,2,2-trifluoroacetate)
PubChem CID158831617
Molecular FormulaC10H12F6N2O4
Molecular Weight338.20 g/mol
Exact Mass338.07
IUPAC Name1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]pyrrole-1,5-diium;bis(2,2,2-trifluoroacetate)
SMILESC1=C2[NH2+]CCC2C[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H10N2.2C2HF3O2/c1-2-8-6-4-7-3-5(1)6;2*3-2(4,5)1(6)7/h4-5,7-8H,1-3H2;2*(H,6,7)
InChIKeyIXCPPXPRNXHXCM-UHFFFAOYSA-N
XLogP-3.41
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 5-3.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]pyrrole-1,5-diium;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]pyrrole-1,5-diium;bis(2,2,2-trifluoroacetate) (CID 158831617) is 1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]pyrrole-1,5-diium;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]pyrrole-1,5-diium;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]pyrrole-1,5-diium;bis(2,2,2-trifluoroacetate) is C1=C2[NH2+]CCC2C[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]pyrrole-1,5-diium;bis(2,2,2-trifluoroacetate)?
The InChIKey is IXCPPXPRNXHXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2.2C2HF3O2/c1-2-8-6-4-7-3-5(1)6;2*3-2(4,5)1(6)7/h4-5,7-8H,1-3H2;2*(H,6,7).
What are the key properties of 1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]pyrrole-1,5-diium;bis(2,2,2-trifluoroacetate)?
1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]pyrrole-1,5-diium;bis(2,2,2-trifluoroacetate) has a molecular weight of 338.20 g/mol, XLogP of -3.41, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]pyrrole-1,5-diium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 158831617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).