(3aS)-5-iodo-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C8H12F3IN2 — CID 155472461

IUPAC(3aS)-5-iodo-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESFC(F)(F)CN1CC2CN(I)C[C@@H]2C1
InChIInChI=1S/C8H12F3IN2/c9-8(10,11)5-13-1-6-3-14(12)4-7(6)2-13/h6-7H,1-5H2/t6-,7?/m0/s1
InChIKeyARHUMLVOLJYXHV-PKPIPKONSA-N
MW320.10 g/mol
LogP1.76
Rot. Bonds1

About (3aS)-5-iodo-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aS)-5-iodo-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 155472461) has the molecular formula C8H12F3IN2 and a molecular weight of 320.10 g/mol. Its IUPAC name is (3aS)-5-iodo-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS)-5-iodo-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID155472461
Molecular FormulaC8H12F3IN2
Molecular Weight320.10 g/mol
Exact Mass320.00
IUPAC Name(3aS)-5-iodo-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESFC(F)(F)CN1CC2CN(I)C[C@@H]2C1
InChIInChI=1S/C8H12F3IN2/c9-8(10,11)5-13-1-6-3-14(12)4-7(6)2-13/h6-7H,1-5H2/t6-,7?/m0/s1
InChIKeyARHUMLVOLJYXHV-PKPIPKONSA-N
XLogP1.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.10
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS)-5-iodo-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS)-5-iodo-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 155472461) is (3aS)-5-iodo-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS)-5-iodo-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS)-5-iodo-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is FC(F)(F)CN1CC2CN(I)C[C@@H]2C1.
What is the InChIKey of (3aS)-5-iodo-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is ARHUMLVOLJYXHV-PKPIPKONSA-N. The full InChI is InChI=1S/C8H12F3IN2/c9-8(10,11)5-13-1-6-3-14(12)4-7(6)2-13/h6-7H,1-5H2/t6-,7?/m0/s1.
What are the key properties of (3aS)-5-iodo-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aS)-5-iodo-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 320.10 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-5-iodo-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 155472461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).